CID 505521

Schembl1182416

Structural Information

Molecular Formula
C18H16ClN7
SMILES
CC1=CC(=C(C(=C1)Cl)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)C
InChI
InChI=1S/C18H16ClN7/c1-10-7-11(2)15(14(19)8-10)23-18-25-16(21)24-17(26-18)22-13-5-3-12(9-20)4-6-13/h3-8H,1-2H3,(H4,21,22,23,24,25,26)
InChIKey
NFBAIWTUEPSWGP-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2-chloro-4,6-dimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

365.11557 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.12285 191.3
[M+Na]+ 388.10479 201.9
[M-H]- 364.10829 194.3
[M+NH4]+ 383.14939 198.0
[M+K]+ 404.07873 193.4
[M+H-H2O]+ 348.11283 173.7
[M+HCOO]- 410.11377 205.0
[M+CH3COO]- 424.12942 198.4
[M+Na-2H]- 386.09024 193.8
[M]+ 365.11502 186.1
[M]- 365.11612 186.1
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

patents stripe