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]+ 243.01154 146.6
[M+Na]+ 264.99348 158.7
[M-H]- 240.99698 150.3
[M+NH4]+ 260.03808 166.9
[M+K]+ 280.96742 148.1
[M+H-H2O]+ 225.00152 145.1
[M+HCOO]- 287.00246 159.7
[M+CH3COO]- 301.01811 179.7
[M+Na-2H]- 262.97893 151.2
[M]+ 242.00371 152.0
[M]- 242.00481 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.