CID 104398

53061-07-7

Structural Information

Molecular Formula
C12H15ClNO3S2
SMILES
CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CCCCS(=O)(=O)O
InChI
InChI=1S/C12H14ClNO3S2/c1-9-14(6-2-3-7-19(15,16)17)11-8-10(13)4-5-12(11)18-9/h4-5,8H,2-3,6-7H2,1H3/p+1
InChIKey
PMWSHQYEXQSZEJ-UHFFFAOYSA-O
Compound name
4-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

320.0182 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.02548 166.1
[M+Na]+ 343.00742 177.4
[M-H]- 319.01092 169.3
[M+NH4]+ 338.05202 183.4
[M+K]+ 358.98136 165.5
[M+H-H2O]+ 303.01546 164.8
[M+HCOO]- 365.01640 172.9
[M+CH3COO]- 379.03205 191.0
[M+Na-2H]- 340.99287 170.3
[M]+ 320.01765 173.3
[M]- 320.01875 173.3
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.