CID 387517

Nsc681328

Structural Information

Molecular Formula
C19H13ClN4O2
SMILES
CC1=CC(=C2C=CC(=CC2=N1)Cl)N3C(=C(N=N3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C19H13ClN4O2/c1-11-9-16(14-8-7-13(20)10-15(14)21-11)24-18(12-5-3-2-4-6-12)17(19(25)26)22-23-24/h2-10H,1H3,(H,25,26)
InChIKey
GJKZPRPNDKINJE-UHFFFAOYSA-N
Compound name
1-(7-chloro-2-methylquinolin-4-yl)-5-phenyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.0727 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.07998 184.0
[M+Na]+ 387.06192 196.3
[M-H]- 363.06542 189.4
[M+NH4]+ 382.10652 193.9
[M+K]+ 403.03586 188.0
[M+H-H2O]+ 347.06996 173.0
[M+HCOO]- 409.07090 197.5
[M+CH3COO]- 423.08655 194.3
[M+Na-2H]- 385.04737 186.9
[M]+ 364.07215 188.8
[M]- 364.07325 188.8
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.