CID 183812

Sibenadet

Structural Information

Molecular Formula
C22H28N2O5S2
SMILES
C1=CC=C(C=C1)CCOCCCS(=O)(=O)CCNCCC2=C3C(=C(C=C2)O)NC(=O)S3
InChI
InChI=1S/C22H28N2O5S2/c25-19-8-7-18(21-20(19)24-22(26)30-21)9-11-23-12-16-31(27,28)15-4-13-29-14-10-17-5-2-1-3-6-17/h1-3,5-8,23,25H,4,9-16H2,(H,24,26)
InChIKey
DBCKRBGYGMVSTI-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[2-[2-[3-(2-phenylethoxy)propylsulfonyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

2587
Patents

464.14395 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.15123 206.8
[M+Na]+ 487.13317 213.2
[M-H]- 463.13667 209.6
[M+NH4]+ 482.17777 215.7
[M+K]+ 503.10711 205.1
[M+H-H2O]+ 447.14121 199.4
[M+HCOO]- 509.14215 216.8
[M+CH3COO]- 523.15780 225.7
[M+Na-2H]- 485.11862 208.7
[M]+ 464.14340 214.5
[M]- 464.14450 214.5
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