CID 162569

1-propanesulfonic acid, 3-(2-benzothiazolylthio)-

Structural Information

Molecular Formula
C10H11NO3S3
SMILES
C1=CC=C2C(=C1)N=C(S2)SCCCS(=O)(=O)O
InChI
InChI=1S/C10H11NO3S3/c12-17(13,14)7-3-6-15-10-11-8-4-1-2-5-9(8)16-10/h1-2,4-5H,3,6-7H2,(H,12,13,14)
InChIKey
XBNHRNFODJOFRU-UHFFFAOYSA-N
Compound name
3-(1,3-benzothiazol-2-ylsulfanyl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

726
Patents

288.9901 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.99738 161.1
[M+Na]+ 311.97932 171.9
[M-H]- 287.98282 162.7
[M+NH4]+ 307.02392 178.4
[M+K]+ 327.95326 165.0
[M+H-H2O]+ 271.98736 156.6
[M+HCOO]- 333.98830 167.9
[M+CH3COO]- 348.00395 191.7
[M+Na-2H]- 309.96477 164.2
[M]+ 288.98955 166.4
[M]- 288.99065 166.4
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