CID 360426

Nsc622562

Structural Information

Molecular Formula
C16H16ClNO4
SMILES
C1CC(=O)C(CC1=O)C(=O)CCC(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C16H16ClNO4/c17-10-1-3-11(4-2-10)18-16(22)8-7-15(21)13-9-12(19)5-6-14(13)20/h1-4,13H,5-9H2,(H,18,22)
InChIKey
XAJMFMHMAHICBS-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-4-(2,5-dioxocyclohexyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.07678 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.08406 170.5
[M+Na]+ 344.06600 176.3
[M-H]- 320.06950 176.5
[M+NH4]+ 339.11060 184.9
[M+K]+ 360.03994 171.7
[M+H-H2O]+ 304.07404 163.9
[M+HCOO]- 366.07498 186.1
[M+CH3COO]- 380.09063 207.5
[M+Na-2H]- 342.05145 170.3
[M]+ 321.07623 170.5
[M]- 321.07733 170.5
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.