CID 9881580

Salclobuzic acid

Structural Information

Molecular Formula

C₁₁H₁₂ClNO₄

SMILES

C1=CC(=C(C=C1Cl)O)C(=O)NCCCC(=O)O

InChI

InChI=1S/C11H12ClNO4/c12-7-3-4-8(9(14)6-7)11(17)13-5-1-2-10(15)16/h3-4,6,14H,1-2,5H2,(H,13,17)(H,15,16)

InChIKey

GCVGCXMTCJMBHY-UHFFFAOYSA-N

Compound name

4-[(4-chloro-2-hydroxybenzoyl)amino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 499
Patents: 257.04547 Da
Monoisotopic Mass: 1.9
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]+	258.052746	152.9
[M+Na]+	280.034688	160.3
[M-H]-	256.038194	154.1
[M+NH4]+	275.079293	169.2
[M+K]+	296.008628	156.2
[M+H-H2O]+	240.042730	148.1
[M+HCOO]-	302.043671	169.7
[M+CH3COO]-	316.059321	191.1
[M+Na-2H]-	278.020136	155.2
[M]+	257.04492142	155.0
[M]-	257.04601858	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe