CID 793871

53641-10-4

Structural Information

Molecular Formula

C₁₄H₁₅ClN₂O₄

SMILES

CC(=O)CC(=O)NC1=CC(=C(C=C1)NC(=O)CC(=O)C)Cl

InChI

InChI=1S/C14H15ClN2O4/c1-8(18)5-13(20)16-10-3-4-12(11(15)7-10)17-14(21)6-9(2)19/h3-4,7H,5-6H2,1-2H3,(H,16,20)(H,17,21)

InChIKey

RDHJAUVESAEJQX-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 310.07202 Da
Monoisotopic Mass: 1.5
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]+	311.079296	168.3
[M+Na]+	333.061238	174.5
[M-H]-	309.064744	172.0
[M+NH4]+	328.105843	183.2
[M+K]+	349.035178	171.4
[M+H-H2O]+	293.069280	162.5
[M+HCOO]-	355.070221	186.6
[M+CH3COO]-	369.085871	209.6
[M+Na-2H]-	331.046686	168.0
[M]+	310.07147142	171.9
[M]-	310.07256858	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe