CID 364936

Nsc631822

Structural Information

Molecular Formula
C18H21NO4
SMILES
CC1=C(C=C(C=C1)NC(=O)CCC(=O)C2CC(=O)CCC2=O)C
InChI
InChI=1S/C18H21NO4/c1-11-3-4-13(9-12(11)2)19-18(23)8-7-17(22)15-10-14(20)5-6-16(15)21/h3-4,9,15H,5-8,10H2,1-2H3,(H,19,23)
InChIKey
LQXRUCLQFCCPQP-UHFFFAOYSA-N
Compound name
N-(3,4-dimethylphenyl)-4-(2,5-dioxocyclohexyl)-4-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14706 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 172.3
[M+Na]+ 338.13628 177.3
[M-H]- 314.13978 178.5
[M+NH4]+ 333.18088 186.4
[M+K]+ 354.11022 174.3
[M+H-H2O]+ 298.14432 164.7
[M+HCOO]- 360.14526 191.6
[M+CH3COO]- 374.16091 211.2
[M+Na-2H]- 336.12173 170.8
[M]+ 315.14651 171.1
[M]- 315.14761 171.1
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.