CID 3058243

74797-18-5

Structural Information

Molecular Formula
C17H17NO2S
SMILES
CCOC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13
InChI
InChI=1S/C17H17NO2S/c1-2-20-17(19)18-16-13-8-4-3-7-12(13)11-21-15-10-6-5-9-14(15)16/h3-10,16H,2,11H2,1H3,(H,18,19)
InChIKey
VDAQMYWNQHPPPY-UHFFFAOYSA-N
Compound name
ethyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

299.098 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10528 165.0
[M+Na]+ 322.08722 175.7
[M+NH4]+ 317.13182 173.7
[M+K]+ 338.06116 167.7
[M-H]- 298.09072 168.7
[M+Na-2H]- 320.07267 170.9
[M]+ 299.09745 168.1
[M]- 299.09855 168.1
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

patents stripe