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 145.1
[M+Na]+ 264.99348 161.0
[M+NH4]+ 260.03808 155.2
[M+K]+ 280.96742 154.8
[M-H]- 240.99698 148.2
[M+Na-2H]- 262.97893 151.3
[M]+ 242.00371 149.4
[M]- 242.00481 149.4
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.