CID 39771

50741-66-7

Structural Information

Molecular Formula
C15H13NOS
SMILES
C1C2=CC=CC=C2C(C3=CC=CC=C3S1)C(=O)N
InChI
InChI=1S/C15H13NOS/c16-15(17)14-11-6-2-1-5-10(11)9-18-13-8-4-3-7-12(13)14/h1-8,14H,9H2,(H2,16,17)
InChIKey
KWMIYIVKXATREY-UHFFFAOYSA-N
Compound name
6,11-dihydrobenzo[c][1]benzothiepine-11-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

255.0718 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe