CID 3156992

1188375-25-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

7
References

14
Patents

227.97603 Da
Monoisotopic Mass

2.4
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

literature stripe

Patent stripe

patents stripe