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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.08473 171.5
[M+Na]+ 338.06667 178.3
[M-H]- 314.07017 175.9
[M+NH4]+ 333.11127 183.7
[M+K]+ 354.04061 170.7
[M+H-H2O]+ 298.07471 162.8
[M+HCOO]- 360.07565 185.0
[M+CH3COO]- 374.09130 180.9
[M+Na-2H]- 336.05212 172.1
[M]+ 315.07690 167.5
[M]- 315.07800 167.5
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.