CID 21119215

Dtxsid20886641

Structural Information

Molecular Formula
C10H9ClNO2S
SMILES
CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CC(=O)O
InChI
InChI=1S/C10H8ClNO2S/c1-6-12(5-10(13)14)8-4-7(11)2-3-9(8)15-6/h2-4H,5H2,1H3/p+1
InChIKey
IGVJAEQKTIHVHZ-UHFFFAOYSA-O
Compound name
2-(5-chloro-2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

242.00426 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.011536 146.6
[M+Na]+ 264.993478 158.7
[M-H]- 240.996984 150.3
[M+NH4]+ 260.038083 166.9
[M+K]+ 280.967418 148.1
[M+H-H2O]+ 225.001520 145.1
[M+HCOO]- 287.002461 159.7
[M+CH3COO]- 301.018111 179.7
[M+Na-2H]- 262.978926 151.2
[M]+ 242.00371142 152.0
[M]- 242.00480858 152.0
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.