CID 3053678

70292-13-6

Structural Information

Molecular Formula
C13H10N4O2
SMILES
CC1=C(N=NN1C2=CC=NC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C13H10N4O2/c1-8-12(13(18)19)15-16-17(8)11-6-7-14-10-5-3-2-4-9(10)11/h2-7H,1H3,(H,18,19)
InChIKey
JAOFDQGPGTZDNW-UHFFFAOYSA-N
Compound name
5-methyl-1-quinolin-4-yltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.08037 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08765 155.9
[M+Na]+ 277.06959 167.5
[M-H]- 253.07309 158.3
[M+NH4]+ 272.11419 169.7
[M+K]+ 293.04353 162.3
[M+H-H2O]+ 237.07763 146.5
[M+HCOO]- 299.07857 175.2
[M+CH3COO]- 313.09422 167.9
[M+Na-2H]- 275.05504 161.9
[M]+ 254.07982 158.5
[M]- 254.08092 158.5
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.