CID 39870216

4-(3-methyl-4,5-dihydro-1h-pyrazol-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C11H12N2O2/c1-8-6-7-13(12-8)10-4-2-9(3-5-10)11(14)15/h2-5H,6-7H2,1H3,(H,14,15)

InChIKey

ZNSOPPVIOVDORC-UHFFFAOYSA-N

Compound name

4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 204.08987 Da
Monoisotopic Mass: 1.4
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]+	205.097146	143.7
[M+Na]+	227.079088	151.9
[M-H]-	203.082594	146.9
[M+NH4]+	222.123693	161.1
[M+K]+	243.053028	149.0
[M+H-H2O]+	187.087130	136.1
[M+HCOO]-	249.088071	164.0
[M+CH3COO]-	263.103721	182.4
[M+Na-2H]-	225.064536	146.8
[M]+	204.08932142	142.6
[M]-	204.09041858	142.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe