PubChemLite - Usaf k-1358 (C26H30N4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H30N4S2/c1-17-15-25(3,4)27-23(31)29(17)21-11-7-19(8-12-21)20-9-13-22(14-10-20)30-18(2)16-26(5,6)28-24(30)32/h7-16H,1-6H3,(H,27,31)(H,28,32)

InChIKey

HYVMLBNBBQAAGG-UHFFFAOYSA-N

Compound name

4,6,6-trimethyl-3-[4-[4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)phenyl]phenyl]-1H-pyrimidine-2-thione

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]+	463.19848	204.6
[M+Na]+	485.18042	213.7
[M-H]-	461.18392	208.5
[M+NH4]+	480.22502	211.6
[M+K]+	501.15436	202.3
[M+H-H2O]+	445.18846	195.0
[M+HCOO]-	507.18940	204.4
[M+CH3COO]-	521.20505	210.5
[M+Na-2H]-	483.16587	201.2
[M]+	462.19065	201.5
[M]-	462.19175	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.19848

204.6

[M+Na]+

485.18042

213.7

[M-H]-

461.18392

208.5

[M+NH4]+

480.22502

211.6

[M+K]+

501.15436

202.3

[M+H-H2O]+

445.18846

195.0

[M+HCOO]-

507.18940

204.4

[M+CH3COO]-

521.20505

210.5

[M+Na-2H]-

483.16587

201.2

[M]+

462.19065

201.5

[M]-

462.19175

201.5

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

Usaf k-1358

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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