CID 395782

Nsc700610

Structural Information

Molecular Formula
C14H17NO3S
SMILES
COC1=C(C=C2C(=C1)C(=O)N3CCCC3CS2)OC
InChI
InChI=1S/C14H17NO3S/c1-17-11-6-10-13(7-12(11)18-2)19-8-9-4-3-5-15(9)14(10)16/h6-7,9H,3-5,8H2,1-2H3
InChIKey
CUZJMEAEHQXSLB-UHFFFAOYSA-N
Compound name
2,3-dimethoxy-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

279.09293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10021 161.5
[M+Na]+ 302.08215 168.4
[M-H]- 278.08565 166.8
[M+NH4]+ 297.12675 179.9
[M+K]+ 318.05609 169.0
[M+H-H2O]+ 262.09019 156.5
[M+HCOO]- 324.09113 174.6
[M+CH3COO]- 338.10678 172.7
[M+Na-2H]- 300.06760 162.0
[M]+ 279.09238 162.1
[M]- 279.09348 162.1
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.