CID 3070887

Brn 4452597

Structural Information

Molecular Formula
C15H13NOS
SMILES
C1C(C2=CC=CC=C2SC3=CC=CC=C31)C(=O)N
InChI
InChI=1S/C15H13NOS/c16-15(17)12-9-10-5-1-3-7-13(10)18-14-8-4-2-6-11(12)14/h1-8,12H,9H2,(H2,16,17)
InChIKey
YPJSTSHKNLOQOT-UHFFFAOYSA-N
Compound name
5,6-dihydrobenzo[b][1]benzothiepine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.0718 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.07908 152.9
[M+Na]+ 278.06102 164.2
[M+NH4]+ 273.10562 162.3
[M+K]+ 294.03496 156.4
[M-H]- 254.06452 157.1
[M+Na-2H]- 276.04647 159.3
[M]+ 255.07125 156.3
[M]- 255.07235 156.3
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.