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

11
Patents

208.04323 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.050506 141.3
[M+Na]+ 231.032448 152.2
[M-H]- 207.035954 144.9
[M+NH4]+ 226.077053 162.0
[M+K]+ 247.006388 143.1
[M+H-H2O]+ 191.040490 138.8
[M+HCOO]- 253.041431 159.1
[M+CH3COO]- 267.057081 174.7
[M+Na-2H]- 229.017896 147.0
[M]+ 208.04268142 144.5
[M]- 208.04377858 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