CID 43439142

3-(5-chlorothiophen-2-yl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H5ClN2O2S
SMILES
C1=C(SC(=C1)Cl)C2=C(C=NN2)C(=O)O
InChI
InChI=1S/C8H5ClN2O2S/c9-6-2-1-5(14-6)7-4(8(12)13)3-10-11-7/h1-3H,(H,10,11)(H,12,13)
InChIKey
TXZMKULDVPYEGO-UHFFFAOYSA-N
Compound name
5-(5-chlorothiophen-2-yl)-1H-pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.97603 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.983306 144.8
[M+Na]+ 250.965248 156.9
[M-H]- 226.968754 148.3
[M+NH4]+ 246.009853 164.2
[M+K]+ 266.939188 151.7
[M+H-H2O]+ 210.973290 139.5
[M+HCOO]- 272.974231 158.5
[M+CH3COO]- 286.989881 158.2
[M+Na-2H]- 248.950696 144.5
[M]+ 227.97548142 148.7
[M]- 227.97657858 148.7
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.