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 154.5
[M+Na]+ 278.06102 160.5
[M-H]- 254.06452 160.3
[M+NH4]+ 273.10562 172.4
[M+K]+ 294.03496 160.2
[M+H-H2O]+ 238.06906 150.1
[M+HCOO]- 300.07000 169.5
[M+CH3COO]- 314.08565 165.7
[M+Na-2H]- 276.04647 158.8
[M]+ 255.07125 151.2
[M]- 255.07235 151.2
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.