CID 16227927

1-(3,5-dichlorophenyl)-5-(thiophen-2-yl)-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C14H8Cl2N2O2S
SMILES
C1=CSC(=C1)C2=CC(=NN2C3=CC(=CC(=C3)Cl)Cl)C(=O)O
InChI
InChI=1S/C14H8Cl2N2O2S/c15-8-4-9(16)6-10(5-8)18-12(13-2-1-3-21-13)7-11(17-18)14(19)20/h1-7H,(H,19,20)
InChIKey
OCMYLDIORBKQFT-UHFFFAOYSA-N
Compound name
1-(3,5-dichlorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.96835 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.97563 172.3
[M+Na]+ 360.95757 185.5
[M-H]- 336.96107 180.1
[M+NH4]+ 356.00217 188.6
[M+K]+ 376.93151 178.5
[M+H-H2O]+ 320.96561 166.2
[M+HCOO]- 382.96655 181.9
[M+CH3COO]- 396.98220 184.7
[M+Na-2H]- 358.94302 169.6
[M]+ 337.96780 179.8
[M]- 337.96890 179.8
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.