CID 3086750

Butanoic acid, 4-(((4-chloro-2-(2-chlorobenzoyl)phenyl)sulfonyl)amino)-

Structural Information

Molecular Formula

C₁₇H₁₅Cl₂NO₅S

SMILES

C1=CC=C(C(=C1)C(=O)C2=C(C=CC(=C2)Cl)S(=O)(=O)NCCCC(=O)O)Cl

InChI

InChI=1S/C17H15Cl2NO5S/c18-11-7-8-15(26(24,25)20-9-3-6-16(21)22)13(10-11)17(23)12-4-1-2-5-14(12)19/h1-2,4-5,7-8,10,20H,3,6,9H2,(H,21,22)

InChIKey

ITXVYBSIJRTOSD-UHFFFAOYSA-N

Compound name

4-[[4-chloro-2-(2-chlorobenzoyl)phenyl]sulfonylamino]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 415.0048 Da
Monoisotopic Mass: 3.3
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]+	416.012076	186.0
[M+Na]+	437.994018	193.6
[M-H]-	413.997524	191.4
[M+NH4]+	433.038623	197.2
[M+K]+	453.967958	187.0
[M+H-H2O]+	398.002060	180.7
[M+HCOO]-	460.003001	192.6
[M+CH3COO]-	474.018651	217.9
[M+Na-2H]-	435.979466	186.5
[M]+	415.00425142	193.2
[M]-	415.00534858	193.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.