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]+ 299.12126 166.3
[M+Na]+ 321.10320 170.3
[M-H]- 297.10670 171.6
[M+NH4]+ 316.14780 182.1
[M+K]+ 337.07714 170.6
[M+H-H2O]+ 281.11124 161.0
[M+HCOO]- 343.11218 180.6
[M+CH3COO]- 357.12783 176.0
[M+Na-2H]- 319.08865 169.4
[M]+ 298.11343 162.5
[M]- 298.11453 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.