CID 19620559

1006485-93-3

Structural Information

Molecular Formula
C9H7ClN2O2S
SMILES
C1=C(SC=C1CN2C=C(C=N2)Cl)C(=O)O
InChI
InChI=1S/C9H7ClN2O2S/c10-7-2-11-12(4-7)3-6-1-8(9(13)14)15-5-6/h1-2,4-5H,3H2,(H,13,14)
InChIKey
WGFXMSKSEJEUQC-UHFFFAOYSA-N
Compound name
4-[(4-chloropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

241.99167 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.99895 149.1
[M+Na]+ 264.98089 161.3
[M-H]- 240.98439 153.9
[M+NH4]+ 260.02549 168.7
[M+K]+ 280.95483 156.7
[M+H-H2O]+ 224.98893 143.4
[M+HCOO]- 286.98987 164.0
[M+CH3COO]- 301.00552 162.8
[M+Na-2H]- 262.96634 148.7
[M]+ 241.99112 155.2
[M]- 241.99222 155.2
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.