CID 112941

62764-70-9

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

1
Annotation Hits: 0
References: 2
Patents: 277.1314 Da
Monoisotopic Mass: 1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	278.13868	165.1
[M+Na]+	300.12062	174.1
[M+NH4]+	295.16522	170.3
[M+K]+	316.09456	169.5
[M-H]-	276.12412	165.1
[M+Na-2H]-	298.10607	168.5
[M]+	277.13085	165.9
[M]-	277.13195	165.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe