CID 505487

Zinc03605797

Structural Information

Molecular Formula
C19H17N7O
SMILES
CC1=CC(=C(C=C1)C(=O)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C19H17N7O/c1-11-3-8-15(12(2)27)16(9-11)23-19-25-17(21)24-18(26-19)22-14-6-4-13(10-20)5-7-14/h3-9H,1-2H3,(H4,21,22,23,24,25,26)
InChIKey
FVVGJFWYYUJOTE-UHFFFAOYSA-N
Compound name
4-[[4-(2-acetyl-5-methylanilino)-6-amino-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.14944 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.15672 190.8
[M+Na]+ 382.13866 199.1
[M-H]- 358.14216 193.7
[M+NH4]+ 377.18326 196.3
[M+K]+ 398.11260 192.4
[M+H-H2O]+ 342.14670 172.3
[M+HCOO]- 404.14764 207.7
[M+CH3COO]- 418.16329 197.3
[M+Na-2H]- 380.12411 193.2
[M]+ 359.14889 183.4
[M]- 359.14999 183.4
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.