CID 486408

Chembl73939

Structural Information

Molecular Formula
C19H18N6S
SMILES
CC1=CC(=C(C(=C1)C)SC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C19H18N6S/c1-11-8-12(2)16(13(3)9-11)26-19-24-17(21)23-18(25-19)22-15-6-4-14(10-20)5-7-15/h4-9H,1-3H3,(H3,21,22,23,24,25)
InChIKey
OADQCANGYQRMDG-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-trimethylphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.13138 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.13866 191.2
[M+Na]+ 385.12060 202.1
[M-H]- 361.12410 195.0
[M+NH4]+ 380.16520 198.4
[M+K]+ 401.09454 194.0
[M+H-H2O]+ 345.12864 174.1
[M+HCOO]- 407.12958 203.4
[M+CH3COO]- 421.14523 198.6
[M+Na-2H]- 383.10605 191.3
[M]+ 362.13083 186.9
[M]- 362.13193 186.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.