CID 102379

3176-77-0

Structural Information

Molecular Formula
C15H16NO3S2
SMILES
CC1=[N+](C2=C(S1)C=CC3=CC=CC=C32)CCCS(=O)(=O)O
InChI
InChI=1S/C15H15NO3S2/c1-11-16(9-4-10-21(17,18)19)15-13-6-3-2-5-12(13)7-8-14(15)20-11/h2-3,5-8H,4,9-10H2,1H3/p+1
InChIKey
DTCXTTJRDSLBBR-UHFFFAOYSA-O
Compound name
3-(2-methylbenzo[e][1,3]benzothiazol-1-ium-1-yl)propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

15
Patents

322.05716 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06444 170.2
[M+Na]+ 345.04638 181.4
[M-H]- 321.04988 174.0
[M+NH4]+ 340.09098 187.5
[M+K]+ 361.02032 169.8
[M+H-H2O]+ 305.05442 167.9
[M+HCOO]- 367.05536 180.7
[M+CH3COO]- 381.07101 194.0
[M+Na-2H]- 343.03183 177.0
[M]+ 322.05661 176.1
[M]- 322.05771 176.1
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