PubChemLite - 1,3,5-triazine-2,4-diamine, 1,1'-(thiodi-4,1-phenylene)bis(1,6-dihydro-6,6-dimethyl-, hydrochloride, hydrate (1:2:2) (C22H28N10S)

Structural Information

Molecular Formula

SMILES

CC1(N=C(N=C(N1C2=CC=C(C=C2)SC3=CC=C(C=C3)N4C(=NC(=NC4(C)C)N)N)N)N)C

InChI

InChI=1S/C22H28N10S/c1-21(2)29-17(23)27-19(25)31(21)13-5-9-15(10-6-13)33-16-11-7-14(8-12-16)32-20(26)28-18(24)30-22(32,3)4/h5-12H,1-4H3,(H4,23,25,27,29)(H4,24,26,28,30)

InChIKey

GOKMANFICRASBS-UHFFFAOYSA-N

Compound name

1-[4-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]sulfanylphenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	465.22920	210.9
[M+Na]+	487.21114	221.4
[M-H]-	463.21464	215.6
[M+NH4]+	482.25574	214.5
[M+K]+	503.18508	211.7
[M+H-H2O]+	447.21918	199.7
[M+HCOO]-	509.22012	221.3
[M+CH3COO]-	523.23577	217.0
[M+Na-2H]-	485.19659	213.2
[M]+	464.22137	208.4
[M]-	464.22247	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.22920

210.9

[M+Na]+

487.21114

221.4

[M-H]-

463.21464

215.6

[M+NH4]+

482.25574

214.5

[M+K]+

503.18508

211.7

[M+H-H2O]+

447.21918

199.7

[M+HCOO]-

509.22012

221.3

[M+CH3COO]-

523.23577

217.0

[M+Na-2H]-

485.19659

213.2

[M]+

464.22137

208.4

[M]-

464.22247

208.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,3,5-triazine-2,4-diamine, 1,1'-(thiodi-4,1-phenylene)bis(1,6-dihydro-6,6-dimethyl-, hydrochloride, hydrate (1:2:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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