CID 612274

312531-88-7

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C12H12N2O2/c1-8-6-9(2)14(13-8)11-5-3-4-10(7-11)12(15)16/h3-7H,1-2H3,(H,15,16)

InChIKey

YZVUPMIJNADPAB-UHFFFAOYSA-N

Compound name

3-(3,5-dimethylpyrazol-1-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 14
Patents: 216.08987 Da
Monoisotopic Mass: 2.2
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]+	217.097146	146.4
[M+Na]+	239.079088	156.1
[M-H]-	215.082594	150.2
[M+NH4]+	234.123693	163.7
[M+K]+	255.053028	152.7
[M+H-H2O]+	199.087130	138.9
[M+HCOO]-	261.088071	167.8
[M+CH3COO]-	275.103721	186.2
[M+Na-2H]-	237.064536	149.2
[M]+	216.08932142	147.5
[M]-	216.09041858	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe