CID 113077

63149-01-9

Structural Information

Molecular Formula
C12H16NO4S2
SMILES
CC1=[N+](C2=C(S1)C=CC(=C2)OC)CCCS(=O)(=O)O
InChI
InChI=1S/C12H15NO4S2/c1-9-13(6-3-7-19(14,15)16)11-8-10(17-2)4-5-12(11)18-9/h4-5,8H,3,6-7H2,1-2H3/p+1
InChIKey
PPFNXRJKTUSEKT-UHFFFAOYSA-O
Compound name
3-(5-methoxy-2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

302.05206 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.05934 164.0
[M+Na]+ 325.04128 174.7
[M-H]- 301.04478 167.0
[M+NH4]+ 320.08588 181.0
[M+K]+ 341.01522 164.3
[M+H-H2O]+ 285.04932 161.6
[M+HCOO]- 347.05026 175.5
[M+CH3COO]- 361.06591 189.4
[M+Na-2H]- 323.02673 169.0
[M]+ 302.05151 170.9
[M]- 302.05261 170.9
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