CID 19616591

1006334-13-9

Structural Information

Molecular Formula
C9H8N2O2S
SMILES
C1=CN(N=C1)CC2=CSC(=C2)C(=O)O
InChI
InChI=1S/C9H8N2O2S/c12-9(13)8-4-7(6-14-8)5-11-3-1-2-10-11/h1-4,6H,5H2,(H,12,13)
InChIKey
OPKYOQJSJSCWTO-UHFFFAOYSA-N
Compound name
4-(pyrazol-1-ylmethyl)thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.03065 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.037926 142.6
[M+Na]+ 231.019868 153.4
[M-H]- 207.023374 147.1
[M+NH4]+ 226.064473 162.5
[M+K]+ 246.993808 150.5
[M+H-H2O]+ 191.027910 136.2
[M+HCOO]- 253.028851 162.3
[M+CH3COO]- 267.044501 178.8
[M+Na-2H]- 229.005316 143.4
[M]+ 208.03010142 146.6
[M]- 208.03119858 146.6
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.