CID 3857989

926240-70-2

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)O)C

InChI

InChI=1S/C14H16N2O2/c1-9-4-6-12(7-5-9)8-16-11(3)13(14(17)18)10(2)15-16/h4-7H,8H2,1-3H3,(H,17,18)

InChIKey

QHVTWKGAGKEAJV-UHFFFAOYSA-N

Compound name

3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.12119 Da
Monoisotopic Mass: 2.5
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]+	245.128466	155.3
[M+Na]+	267.110408	165.0
[M-H]-	243.113914	159.1
[M+NH4]+	262.155013	171.8
[M+K]+	283.084348	161.1
[M+H-H2O]+	227.118450	147.7
[M+HCOO]-	289.119391	175.9
[M+CH3COO]-	303.135041	193.4
[M+Na-2H]-	265.095856	156.3
[M]+	244.12064142	157.5
[M]-	244.12173858	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe