CID 17750891

5-(1h-pyrazol-3-yl)thiophene-2-carboxylic acid

Structural Information

Molecular Formula
C8H6N2O2S
SMILES
C1=C(SC(=C1)C(=O)O)C2=CC=NN2
InChI
InChI=1S/C8H6N2O2S/c11-8(12)7-2-1-6(13-7)5-3-4-9-10-5/h1-4H,(H,9,10)(H,11,12)
InChIKey
FMXYBKOCJXQJOV-UHFFFAOYSA-N
Compound name
5-(1H-pyrazol-5-yl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

194.015 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.022276 138.4
[M+Na]+ 217.004218 149.2
[M-H]- 193.007724 141.8
[M+NH4]+ 212.048823 158.2
[M+K]+ 232.978158 145.6
[M+H-H2O]+ 177.012260 132.4
[M+HCOO]- 239.013201 157.0
[M+CH3COO]- 253.028851 152.0
[M+Na-2H]- 214.989666 139.3
[M]+ 194.01445142 140.3
[M]- 194.01554858 140.3
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

patents stripe