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]+ 209.03793 142.6
[M+Na]+ 231.01987 153.4
[M-H]- 207.02337 147.1
[M+NH4]+ 226.06447 162.5
[M+K]+ 246.99381 150.5
[M+H-H2O]+ 191.02791 136.2
[M+HCOO]- 253.02885 162.3
[M+CH3COO]- 267.04450 178.8
[M+Na-2H]- 229.00532 143.4
[M]+ 208.03010 146.6
[M]- 208.03120 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.