CID 6494330

386264-51-3

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₃

SMILES

CC1=C(N=NN1C2=CC(=CC=C2)OC)C(=O)O

InChI

InChI=1S/C11H11N3O3/c1-7-10(11(15)16)12-13-14(7)8-4-3-5-9(6-8)17-2/h3-6H,1-2H3,(H,15,16)

InChIKey

GMCAEMVOKZCERW-UHFFFAOYSA-N

Compound name

1-(3-methoxyphenyl)-5-methyltriazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 233.08005 Da
Monoisotopic Mass: 1.6
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]+	234.087326	149.4
[M+Na]+	256.069268	159.3
[M-H]-	232.072774	151.9
[M+NH4]+	251.113873	164.5
[M+K]+	272.043208	156.5
[M+H-H2O]+	216.077310	141.0
[M+HCOO]-	278.078251	169.9
[M+CH3COO]-	292.093901	188.3
[M+Na-2H]-	254.054716	152.7
[M]+	233.07950142	152.0
[M]-	233.08059858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe