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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.01208 186.0
[M+Na]+ 437.99402 193.6
[M-H]- 413.99752 191.4
[M+NH4]+ 433.03862 197.2
[M+K]+ 453.96796 187.0
[M+H-H2O]+ 398.00206 180.7
[M+HCOO]- 460.00300 192.6
[M+CH3COO]- 474.01865 217.9
[M+Na-2H]- 435.97947 186.5
[M]+ 415.00425 193.2
[M]- 415.00535 193.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.