CID 35377

Butyric acid, 4-(n-(m-chlorophenyl)acetamido)-

Structural Information

Molecular Formula

C₁₂H₁₄ClNO₃

SMILES

CC(=O)N(CCCC(=O)O)C1=CC(=CC=C1)Cl

InChI

InChI=1S/C12H14ClNO3/c1-9(15)14(7-3-6-12(16)17)11-5-2-4-10(13)8-11/h2,4-5,8H,3,6-7H2,1H3,(H,16,17)

InChIKey

WBPKBWRYABHDIG-UHFFFAOYSA-N

Compound name

4-(N-acetyl-3-chloroanilino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 255.06622 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]+	256.073496	154.8
[M+Na]+	278.055438	161.6
[M-H]-	254.058944	158.3
[M+NH4]+	273.100043	172.3
[M+K]+	294.029378	158.7
[M+H-H2O]+	238.063480	149.3
[M+HCOO]-	300.064421	173.1
[M+CH3COO]-	314.080071	196.4
[M+Na-2H]-	276.040886	157.0
[M]+	255.06567142	158.6
[M]-	255.06676858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe