CID 76568

3121-52-6

Structural Information

Molecular Formula
C10H10NO2S
SMILES
CC1=[N+](C2=CC=CC=C2S1)CC(=O)O
InChI
InChI=1S/C10H9NO2S/c1-7-11(6-10(12)13)8-4-2-3-5-9(8)14-7/h2-5H,6H2,1H3/p+1
InChIKey
FPJMVQJCUMUWRN-UHFFFAOYSA-O
Compound name
2-(2-methyl-1,3-benzothiazol-3-ium-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

208.04323 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05051 141.3
[M+Na]+ 231.03245 152.2
[M-H]- 207.03595 144.9
[M+NH4]+ 226.07705 162.0
[M+K]+ 247.00639 143.1
[M+H-H2O]+ 191.04049 138.8
[M+HCOO]- 253.04143 159.1
[M+CH3COO]- 267.05708 174.7
[M+Na-2H]- 229.01790 147.0
[M]+ 208.04268 144.5
[M]- 208.04378 144.5
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