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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.102966	153.9
[M+Na]+	270.084908	163.4
[M-H]-	246.088414	156.3
[M+NH4]+	265.129513	168.4
[M+K]+	286.058848	160.4
[M+H-H2O]+	230.092950	145.3
[M+HCOO]-	292.093891	174.1
[M+CH3COO]-	306.109541	191.2
[M+Na-2H]-	268.070356	156.7
[M]+	247.09514142	156.9
[M]-	247.09623858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe