CID 4660499

1025010-00-7

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
CC1=CC=C(S1)C2=CC(=NN2)C(=O)O
InChI
InChI=1S/C9H8N2O2S/c1-5-2-3-8(14-5)6-4-7(9(12)13)11-10-6/h2-4H,1H3,(H,10,11)(H,12,13)
InChIKey
JIJVBLCUMDFCFW-UHFFFAOYSA-N
Compound name
5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

208.03065 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.037926 142.7
[M+Na]+ 231.019868 153.9
[M-H]- 207.023374 146.2
[M+NH4]+ 226.064473 162.2
[M+K]+ 246.993808 150.0
[M+H-H2O]+ 191.027910 136.9
[M+HCOO]- 253.028851 160.9
[M+CH3COO]- 267.044501 156.2
[M+Na-2H]- 229.005316 142.4
[M]+ 208.03010142 145.3
[M]- 208.03119858 145.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.