CID 54343

Daltroban

Structural Information

Molecular Formula
C16H16ClNO4S
SMILES
C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CC(=O)O
InChI
InChI=1S/C16H16ClNO4S/c17-14-5-7-15(8-6-14)23(21,22)18-10-9-12-1-3-13(4-2-12)11-16(19)20/h1-8,18H,9-11H2,(H,19,20)
InChIKey
IULOBWFWYDMECP-UHFFFAOYSA-N
Compound name
2-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

124
References

1542
Patents

353.04886 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.05614 178.6
[M+Na]+ 376.03808 190.6
[M+NH4]+ 371.08268 185.0
[M+K]+ 392.01202 182.5
[M-H]- 352.04158 181.0
[M+Na-2H]- 374.02353 185.3
[M]+ 353.04831 181.6
[M]- 353.04941 181.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe