CID 812121

618382-88-0

Structural Information

Molecular Formula
C14H9ClN2O2S
SMILES
C1=CC=C(C(=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)O)Cl
InChI
InChI=1S/C14H9ClN2O2S/c15-9-4-1-2-5-11(9)17-12(14(18)19)8-10(16-17)13-6-3-7-20-13/h1-8H,(H,18,19)
InChIKey
JTPLVOMSOSVCBS-UHFFFAOYSA-N
Compound name
2-(2-chlorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.00732 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.01460 165.9
[M+Na]+ 326.99654 178.3
[M-H]- 303.00004 174.2
[M+NH4]+ 322.04114 183.0
[M+K]+ 342.97048 172.1
[M+H-H2O]+ 287.00458 159.3
[M+HCOO]- 349.00552 180.8
[M+CH3COO]- 363.02117 178.9
[M+Na-2H]- 324.98199 164.7
[M]+ 304.00677 172.1
[M]- 304.00787 172.1
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.