CID 393356

Nsc695152

Structural Information

Molecular Formula
C14H17NO3S
SMILES
CC(=O)OCCCCN1C(=O)CSC2=CC=CC=C21
InChI
InChI=1S/C14H17NO3S/c1-11(16)18-9-5-4-8-15-12-6-2-3-7-13(12)19-10-14(15)17/h2-3,6-7H,4-5,8-10H2,1H3
InChIKey
JGOSFPXJWMUXRC-UHFFFAOYSA-N
Compound name
4-(3-oxo-1,4-benzothiazin-4-yl)butyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.09293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10021 161.7
[M+Na]+ 302.08215 168.3
[M-H]- 278.08565 164.1
[M+NH4]+ 297.12675 178.0
[M+K]+ 318.05609 164.8
[M+H-H2O]+ 262.09019 154.6
[M+HCOO]- 324.09113 175.2
[M+CH3COO]- 338.10678 197.7
[M+Na-2H]- 300.06760 163.5
[M]+ 279.09238 165.1
[M]- 279.09348 165.1
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

No patent data available for this compound.