CID 2189340

65287-04-9

Structural Information

Molecular Formula
C11H13ClNO3S2
SMILES
CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)O
InChI
InChI=1S/C11H12ClNO3S2/c1-8-13(5-2-6-18(14,15)16)10-7-9(12)3-4-11(10)17-8/h3-4,7H,2,5-6H2,1H3/p+1
InChIKey
MMERGMYXQLSZMU-UHFFFAOYSA-O
Compound name
3-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

306.00253 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00981 161.7
[M+Na]+ 328.99175 173.5
[M-H]- 304.99525 165.1
[M+NH4]+ 324.03635 179.5
[M+K]+ 344.96569 161.7
[M+H-H2O]+ 288.99979 160.6
[M+HCOO]- 351.00073 168.8
[M+CH3COO]- 365.01638 188.1
[M+Na-2H]- 326.97720 166.4
[M]+ 306.00198 168.6
[M]- 306.00308 168.6
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

patents stripe