CID 114282

63815-97-4

Structural Information

Molecular Formula
C13H18NO4S2
SMILES
CC1=CC2=C(C=C1OC)SC(=[N+]2CCCS(=O)(=O)O)C
InChI
InChI=1S/C13H17NO4S2/c1-9-7-11-13(8-12(9)18-3)19-10(2)14(11)5-4-6-20(15,16)17/h7-8H,4-6H2,1-3H3/p+1
InChIKey
KUKSDGDMBLTVEW-UHFFFAOYSA-O
Compound name
3-(6-methoxy-2,5-dimethyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

316.06772 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07500 167.7
[M+Na]+ 339.05694 178.6
[M-H]- 315.06044 170.9
[M+NH4]+ 334.10154 184.4
[M+K]+ 355.03088 168.1
[M+H-H2O]+ 299.06498 165.3
[M+HCOO]- 361.06592 178.8
[M+CH3COO]- 375.08157 193.5
[M+Na-2H]- 337.04239 171.7
[M]+ 316.06717 175.3
[M]- 316.06827 175.3
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

No patent data available for this compound.