CID 365340

Nsc632931

Structural Information

Molecular Formula

C₁₆H₁₄ClN₃O₂

SMILES

C1=CC=C(C=C1)C(=O)NC2C(NNC2=O)C3=CC=CC=C3Cl

InChI

InChI=1S/C16H14ClN3O2/c17-12-9-5-4-8-11(12)13-14(16(22)20-19-13)18-15(21)10-6-2-1-3-7-10/h1-9,13-14,19H,(H,18,21)(H,20,22)

InChIKey

GDBBETJGUUPPOP-UHFFFAOYSA-N

Compound name

N-[3-(2-chlorophenyl)-5-oxopyrazolidin-4-yl]benzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.07745 Da
Monoisotopic Mass: 2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	316.084726	171.5
[M+Na]+	338.066668	178.3
[M-H]-	314.070174	175.9
[M+NH4]+	333.111273	183.7
[M+K]+	354.040608	170.7
[M+H-H2O]+	298.074710	162.8
[M+HCOO]-	360.075651	185.0
[M+CH3COO]-	374.091301	180.9
[M+Na-2H]-	336.052116	172.1
[M]+	315.07690142	167.5
[M]-	315.07799858	167.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.