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 157.8
[M+Na]+ 306.04067 167.8
[M-H]- 282.04417 161.7
[M+NH4]+ 301.08527 177.8
[M+K]+ 322.01461 165.7
[M+H-H2O]+ 266.04871 153.1
[M+HCOO]- 328.04965 173.7
[M+CH3COO]- 342.06530 195.7
[M+Na-2H]- 304.02612 159.3
[M]+ 283.05090 164.6
[M]- 283.05200 164.6
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