CID 2769611

1-(4-chlorophenyl)-3-[4-(methylsulfanyl)phenyl]-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C17H13ClN2O2S
SMILES
CSC1=CC=C(C=C1)C2=NN(C(=C2)C(=O)O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O2S/c1-23-14-8-2-11(3-9-14)15-10-16(17(21)22)20(19-15)13-6-4-12(18)5-7-13/h2-10H,1H3,(H,21,22)
InChIKey
OTCYPZWTFRNAHU-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-5-(4-methylsulfanylphenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.03864 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04592 176.6
[M+Na]+ 367.02786 187.3
[M-H]- 343.03136 183.7
[M+NH4]+ 362.07246 190.1
[M+K]+ 383.00180 180.0
[M+H-H2O]+ 327.03590 168.8
[M+HCOO]- 389.03684 188.1
[M+CH3COO]- 403.05249 187.7
[M+Na-2H]- 365.01331 175.2
[M]+ 344.03809 181.7
[M]- 344.03919 181.7
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.