CID 55136869

1267866-44-3

Structural Information

Molecular Formula
C12H13N3O3
SMILES
CC1=C(N=NN1CC2=CC=C(C=C2)OC)C(=O)O
InChI
InChI=1S/C12H13N3O3/c1-8-11(12(16)17)13-14-15(8)7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
FKTIKNUZLFXZLG-UHFFFAOYSA-N
Compound name
1-[(4-methoxyphenyl)methyl]-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

247.09569 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.10297 153.9
[M+Na]+ 270.08491 163.4
[M-H]- 246.08841 156.3
[M+NH4]+ 265.12951 168.4
[M+K]+ 286.05885 160.4
[M+H-H2O]+ 230.09295 145.3
[M+HCOO]- 292.09389 174.1
[M+CH3COO]- 306.10954 191.2
[M+Na-2H]- 268.07036 156.7
[M]+ 247.09514 156.9
[M]- 247.09624 156.9
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