CID 54687027

76508-35-5

Structural Information

Molecular Formula
C12H13NO5S
SMILES
CC(C)OC(=O)C1=C(C2=CC=CC=C2S(=O)(=O)N1)O
InChI
InChI=1S/C12H13NO5S/c1-7(2)18-12(15)10-11(14)8-5-3-4-6-9(8)19(16,17)13-10/h3-7,13-14H,1-2H3
InChIKey
KCSORUCCHDBUFQ-UHFFFAOYSA-N
Compound name
propan-2-yl 4-hydroxy-1,1-dioxo-2H-1lambda6,2-benzothiazine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

283.05145 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05873 157.1
[M+Na]+ 306.04067 165.8
[M-H]- 282.04417 157.9
[M+NH4]+ 301.08527 173.8
[M+K]+ 322.01461 162.4
[M+H-H2O]+ 266.04871 151.8
[M+HCOO]- 328.04965 168.9
[M+CH3COO]- 342.06530 192.1
[M+Na-2H]- 304.02612 160.2
[M]+ 283.05090 160.1
[M]- 283.05200 160.1
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