CID 505516

4-[[4-amino-6-(2,4-dimethylphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C18H16N6S
SMILES
CC1=CC(=C(C=C1)SC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C18H16N6S/c1-11-3-8-15(12(2)9-11)25-18-23-16(20)22-17(24-18)21-14-6-4-13(10-19)5-7-14/h3-9H,1-2H3,(H3,20,21,22,23,24)
InChIKey
MQFUBSBAZWBXFJ-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4-dimethylphenyl)sulfanyl-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.11572 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12300 186.5
[M+Na]+ 371.10494 197.1
[M-H]- 347.10844 190.1
[M+NH4]+ 366.14954 194.0
[M+K]+ 387.07888 189.0
[M+H-H2O]+ 331.11298 169.3
[M+HCOO]- 393.11392 199.0
[M+CH3COO]- 407.12957 194.0
[M+Na-2H]- 369.09039 187.8
[M]+ 348.11517 181.5
[M]- 348.11627 181.5
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.