CID 2769607

1-(2-methylphenyl)-3-(2-thienyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C15H12N2O2S
SMILES
CC1=CC=CC=C1N2C(=CC(=N2)C3=CC=CS3)C(=O)O
InChI
InChI=1S/C15H12N2O2S/c1-10-5-2-3-6-12(10)17-13(15(18)19)9-11(16-17)14-7-4-8-20-14/h2-9H,1H3,(H,18,19)
InChIKey
QQNIWGQOALEFAX-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)-5-thiophen-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06195 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.06923 163.2
[M+Na]+ 307.05117 174.6
[M-H]- 283.05467 171.4
[M+NH4]+ 302.09577 180.2
[M+K]+ 323.02511 169.6
[M+H-H2O]+ 267.05921 156.2
[M+HCOO]- 329.06015 182.5
[M+CH3COO]- 343.07580 176.3
[M+Na-2H]- 305.03662 162.0
[M]+ 284.06140 167.8
[M]- 284.06250 167.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.