CID 4519624

76508-37-7

Structural Information

Molecular Formula
C12H13NO5S
SMILES
CC(C)OC(=O)CN1C(=O)C2=CC=CC=C2S1(=O)=O
InChI
InChI=1S/C12H13NO5S/c1-8(2)18-11(14)7-13-12(15)9-5-3-4-6-10(9)19(13,16)17/h3-6,8H,7H2,1-2H3
InChIKey
FULJHFVTOIYTGS-UHFFFAOYSA-N
Compound name
propan-2-yl 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

283.05145 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05873 161.8
[M+Na]+ 306.04067 171.4
[M+NH4]+ 301.08527 169.0
[M+K]+ 322.01461 165.5
[M-H]- 282.04417 160.4
[M+Na-2H]- 304.02612 164.9
[M]+ 283.05090 163.0
[M]- 283.05200 163.0
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

patents stripe