CID 81142

6639-62-9

Structural Information

Molecular Formula
C10H9NO5S
SMILES
COC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C10H9NO5S/c1-16-9(12)6-11-10(13)7-4-2-3-5-8(7)17(11,14)15/h2-5H,6H2,1H3
InChIKey
YWLDQSMTDJWJCC-UHFFFAOYSA-N
Compound name
methyl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

255.02014 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.02742 149.0
[M+Na]+ 278.00936 160.3
[M-H]- 254.01286 153.3
[M+NH4]+ 273.05396 170.3
[M+K]+ 293.98330 158.0
[M+H-H2O]+ 238.01740 144.4
[M+HCOO]- 300.01834 166.7
[M+CH3COO]- 314.03399 188.9
[M+Na-2H]- 275.99481 152.4
[M]+ 255.01959 155.7
[M]- 255.02069 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe