CID 2783634

St072645

Structural Information

Molecular Formula
C13H14NO3S3
SMILES
CC1=[N+](C2=C(S1)C=CC3=C2C=CS3)CCCS(=O)(=O)O
InChI
InChI=1S/C13H13NO3S3/c1-9-14(6-2-8-20(15,16)17)13-10-5-7-18-11(10)3-4-12(13)19-9/h3-5,7H,2,6,8H2,1H3/p+1
InChIKey
KCQGNKZNFMTJEQ-UHFFFAOYSA-O
Compound name
3-(2-methylthieno[3,2-e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.01358 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.02086 171.5
[M+Na]+ 351.00280 184.7
[M-H]- 327.00630 175.6
[M+NH4]+ 346.04740 190.4
[M+K]+ 366.97674 172.9
[M+H-H2O]+ 311.01084 171.2
[M+HCOO]- 373.01178 179.4
[M+CH3COO]- 387.02743 193.6
[M+Na-2H]- 348.98825 176.8
[M]+ 328.01303 178.6
[M]- 328.01413 178.6
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

No patent data available for this compound.