CID 197859

Benzoic acid, 4-(3-(4-chlorophenyl)-4,5-dihydro-1h-pyrazol-1-yl)-, methyl ester

Structural Information

Molecular Formula
C17H15ClN2O2
SMILES
COC(=O)C1=CC=C(C=C1)N2CCC(=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H15ClN2O2/c1-22-17(21)13-4-8-15(9-5-13)20-11-10-16(19-20)12-2-6-14(18)7-3-12/h2-9H,10-11H2,1H3
InChIKey
BZHFCYQAVWSERR-UHFFFAOYSA-N
Compound name
methyl 4-[5-(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

314.0822 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08948 171.4
[M+Na]+ 337.07142 187.1
[M+NH4]+ 332.11602 179.5
[M+K]+ 353.04536 180.6
[M-H]- 313.07492 176.2
[M+Na-2H]- 335.05687 180.8
[M]+ 314.08165 175.4
[M]- 314.08275 175.4
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

patents stripe