CID 99552

68912-00-5

Structural Information

Molecular Formula
C15H17NO4
SMILES
CC1=CC=CC=C1N(C(=O)CC(=O)C)C(=O)CC(=O)C
InChI
InChI=1S/C15H17NO4/c1-10-6-4-5-7-13(10)16(14(19)8-11(2)17)15(20)9-12(3)18/h4-7H,8-9H2,1-3H3
InChIKey
OPJGBIZKNKLMSX-UHFFFAOYSA-N
Compound name
N-(2-methylphenyl)-3-oxo-N-(3-oxobutanoyl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

275.11575 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.12303 162.5
[M+Na]+ 298.10497 171.4
[M+NH4]+ 293.14957 167.5
[M+K]+ 314.07891 168.2
[M-H]- 274.10847 162.4
[M+Na-2H]- 296.09042 165.8
[M]+ 275.11520 163.3
[M]- 275.11630 163.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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