CID 65940

Linotroban

Structural Information

Molecular Formula
C14H15NO5S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=C(S2)OCC(=O)O
InChI
InChI=1S/C14H15NO5S2/c16-13(17)10-20-14-7-6-11(21-14)8-9-15-22(18,19)12-4-2-1-3-5-12/h1-7,15H,8-10H2,(H,16,17)
InChIKey
ISSKMEQROMFEHL-UHFFFAOYSA-N
Compound name
2-[5-[2-(benzenesulfonamido)ethyl]thiophen-2-yl]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

436
Patents

341.03915 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.04643 176.8
[M+Na]+ 364.02837 183.1
[M-H]- 340.03187 181.7
[M+NH4]+ 359.07297 191.0
[M+K]+ 380.00231 178.0
[M+H-H2O]+ 324.03641 170.2
[M+HCOO]- 386.03735 189.7
[M+CH3COO]- 400.05300 202.9
[M+Na-2H]- 362.01382 177.9
[M]+ 341.03860 181.4
[M]- 341.03970 181.4
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