CID 205893

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

Molecular Formula
C22H28N10S
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

464.22192 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22920 203.3
[M+Na]+ 487.21114 216.5
[M+NH4]+ 482.25574 210.1
[M+K]+ 503.18508 205.9
[M-H]- 463.21464 210.2
[M+Na-2H]- 485.19659 214.8
[M]+ 464.22137 207.7
[M]- 464.22247 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.