CID 395783

Nsc700611

Structural Information

Molecular Formula
C13H15NO2S
SMILES
COC1C2CCCN2C(=O)C3=CC=CC=C3S1
InChI
InChI=1S/C13H15NO2S/c1-16-13-10-6-4-8-14(10)12(15)9-5-2-3-7-11(9)17-13/h2-3,5,7,10,13H,4,6,8H2,1H3
InChIKey
QDRDNHPFVVSZIU-UHFFFAOYSA-N
Compound name
6-methoxy-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

249.08235 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08963 154.4
[M+Na]+ 272.07157 161.2
[M-H]- 248.07507 159.5
[M+NH4]+ 267.11617 173.7
[M+K]+ 288.04551 161.1
[M+H-H2O]+ 232.07961 149.4
[M+HCOO]- 294.08055 167.7
[M+CH3COO]- 308.09620 165.8
[M+Na-2H]- 270.05702 155.7
[M]+ 249.08180 152.9
[M]- 249.08290 152.9
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.