CID 338956

80008-53-3

Structural Information

Molecular Formula
C12H9NOS
SMILES
C1C(=O)C2=CC=CN2C3=CC=CC=C3S1
InChI
InChI=1S/C12H9NOS/c14-11-8-15-12-6-2-1-4-10(12)13-7-3-5-9(11)13/h1-7H,8H2
InChIKey
WRMQVQBFXFIZIY-UHFFFAOYSA-N
Compound name
pyrrolo[2,1-d][1,5]benzothiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

215.04048 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.04776 145.1
[M+Na]+ 238.02970 153.9
[M-H]- 214.03320 151.0
[M+NH4]+ 233.07430 165.8
[M+K]+ 254.00364 153.1
[M+H-H2O]+ 198.03774 140.5
[M+HCOO]- 260.03868 161.4
[M+CH3COO]- 274.05433 158.0
[M+Na-2H]- 236.01515 149.1
[M]+ 215.03993 144.3
[M]- 215.04103 144.3
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

patents stripe