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 171.6
[M+Na]+ 337.07142 180.5
[M-H]- 313.07492 178.8
[M+NH4]+ 332.11602 185.8
[M+K]+ 353.04536 174.6
[M+H-H2O]+ 297.07946 162.1
[M+HCOO]- 359.08040 187.8
[M+CH3COO]- 373.09605 182.9
[M+Na-2H]- 335.05687 172.7
[M]+ 314.08165 174.2
[M]- 314.08275 174.2
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