CID 112941

Benzoic acid, 4-((1,3-dioxobutyl)amino)-, butyl ester

Structural Information

Molecular Formula
C15H19NO4
SMILES
CCCCOC(=O)C1=CC=C(C=C1)NC(=O)CC(=O)C
InChI
InChI=1S/C15H19NO4/c1-3-4-9-20-15(19)12-5-7-13(8-6-12)16-14(18)10-11(2)17/h5-8H,3-4,9-10H2,1-2H3,(H,16,18)
InChIKey
FYLXQLVHHXBUAF-UHFFFAOYSA-N
Compound name
butyl 4-(3-oxobutanoylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

277.1314 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13868 164.9
[M+Na]+ 300.12062 169.7
[M-H]- 276.12412 167.9
[M+NH4]+ 295.16522 180.4
[M+K]+ 316.09456 168.2
[M+H-H2O]+ 260.12866 157.6
[M+HCOO]- 322.12960 187.0
[M+CH3COO]- 336.14525 202.3
[M+Na-2H]- 298.10607 165.8
[M]+ 277.13085 168.2
[M]- 277.13195 168.2
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

patents stripe