CID 395784

Nsc700612

Structural Information

Molecular Formula
C14H15NO3S
SMILES
CC(=O)OC1C2CCCN2C(=O)C3=CC=CC=C3S1
InChI
InChI=1S/C14H15NO3S/c1-9(16)18-14-11-6-4-8-15(11)13(17)10-5-2-3-7-12(10)19-14/h2-3,5,7,11,14H,4,6,8H2,1H3
InChIKey
LJQNRBKGTYXPRF-UHFFFAOYSA-N
Compound name
(11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzothiazepin-6-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.07727 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.08455 161.0
[M+Na]+ 300.06649 167.1
[M-H]- 276.06999 166.0
[M+NH4]+ 295.11109 179.1
[M+K]+ 316.04043 167.6
[M+H-H2O]+ 260.07453 156.0
[M+HCOO]- 322.07547 173.3
[M+CH3COO]- 336.09112 171.8
[M+Na-2H]- 298.05194 161.2
[M]+ 277.07672 159.9
[M]- 277.07782 159.9
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

No patent data available for this compound.