CID 3088226

Brn 4515282

Structural Information

Molecular Formula
C17H18N2OS
SMILES
CC(C(=O)N)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C17H18N2OS/c1-11(17(18)20)19-16-13-7-3-2-6-12(13)10-21-15-9-5-4-8-14(15)16/h2-9,11,16,19H,10H2,1H3,(H2,18,20)
InChIKey
KECYVVXOYVPSJP-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.11398 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.121256 166.3
[M+Na]+ 321.103198 170.3
[M-H]- 297.106704 171.6
[M+NH4]+ 316.147803 182.1
[M+K]+ 337.077138 170.6
[M+H-H2O]+ 281.111240 161.0
[M+HCOO]- 343.112181 180.6
[M+CH3COO]- 357.127831 176.0
[M+Na-2H]- 319.088646 169.4
[M]+ 298.11343142 162.5
[M]- 298.11452858 162.5
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.