CID 505482

Schembl1181682

Structural Information

Molecular Formula
C17H14ClN7
SMILES
CC1=C(C(=CC=C1)Cl)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C17H14ClN7/c1-10-3-2-4-13(18)14(10)22-17-24-15(20)23-16(25-17)21-12-7-5-11(9-19)6-8-12/h2-8H,1H3,(H4,20,21,22,23,24,25)
InChIKey
XIQMJOUKHTVWAB-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2-chloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

351.0999 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.10718 186.1
[M+Na]+ 374.08912 196.3
[M-H]- 350.09262 188.8
[M+NH4]+ 369.13372 193.0
[M+K]+ 390.06306 187.8
[M+H-H2O]+ 334.09716 168.4
[M+HCOO]- 396.09810 200.1
[M+CH3COO]- 410.11375 193.3
[M+Na-2H]- 372.07457 189.9
[M]+ 351.09935 180.2
[M]- 351.10045 180.2
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