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]+ 209.03793 142.7
[M+Na]+ 231.01987 153.9
[M-H]- 207.02337 146.2
[M+NH4]+ 226.06447 162.2
[M+K]+ 246.99381 150.0
[M+H-H2O]+ 191.02791 136.9
[M+HCOO]- 253.02885 160.9
[M+CH3COO]- 267.04450 156.2
[M+Na-2H]- 229.00532 142.4
[M]+ 208.03010 145.3
[M]- 208.03120 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.