CID 91840

56405-37-9

Structural Information

Molecular Formula
C11H14NO3S2
SMILES
CC1=[N+](C2=CC=CC=C2S1)CCCS(=O)(=O)O
InChI
InChI=1S/C11H13NO3S2/c1-9-12(7-4-8-17(13,14)15)10-5-2-3-6-11(10)16-9/h2-3,5-6H,4,7-8H2,1H3/p+1
InChIKey
XSEOLEIVLCYZQR-UHFFFAOYSA-O
Compound name
3-(2-methyl-1,3-benzothiazol-3-ium-3-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

88
Patents

272.0415 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.04878 156.5
[M+Na]+ 295.03072 167.4
[M-H]- 271.03422 159.5
[M+NH4]+ 290.07532 174.7
[M+K]+ 311.00466 156.7
[M+H-H2O]+ 255.03876 154.3
[M+HCOO]- 317.03970 168.3
[M+CH3COO]- 331.05535 183.3
[M+Na-2H]- 293.01617 162.1
[M]+ 272.04095 161.4
[M]- 272.04205 161.4
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