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]+ 228.98331 144.8
[M+Na]+ 250.96525 156.9
[M-H]- 226.96875 148.3
[M+NH4]+ 246.00985 164.2
[M+K]+ 266.93919 151.7
[M+H-H2O]+ 210.97329 139.5
[M+HCOO]- 272.97423 158.5
[M+CH3COO]- 286.98988 158.2
[M+Na-2H]- 248.95070 144.5
[M]+ 227.97548 148.7
[M]- 227.97658 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.