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
1-(2-chlorophenyl)-3-thiophen-2-ylpyrazole-5-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]+ 305.014596 165.9
[M+Na]+ 326.996538 178.3
[M-H]- 303.000044 174.2
[M+NH4]+ 322.041143 183.0
[M+K]+ 342.970478 172.1
[M+H-H2O]+ 287.004580 159.3
[M+HCOO]- 349.005521 180.8
[M+CH3COO]- 363.021171 178.9
[M+Na-2H]- 324.981986 164.7
[M]+ 304.00677142 172.1
[M]- 304.00786858 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.