CID 3058247

74797-22-1

Structural Information

Molecular Formula
C20H21NO2S
SMILES
C1CCC(C1)OC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24
InChI
InChI=1S/C20H21NO2S/c22-20(23-15-8-2-3-9-15)21-19-16-10-4-1-7-14(16)13-24-18-12-6-5-11-17(18)19/h1,4-7,10-12,15,19H,2-3,8-9,13H2,(H,21,22)
InChIKey
LVAYCUHDBONTPY-UHFFFAOYSA-N
Compound name
cyclopentyl N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1293 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.136576 181.2
[M+Na]+ 362.118518 184.7
[M-H]- 338.122024 189.6
[M+NH4]+ 357.163123 197.4
[M+K]+ 378.092458 183.6
[M+H-H2O]+ 322.126560 175.9
[M+HCOO]- 384.127501 195.0
[M+CH3COO]- 398.143151 190.4
[M+Na-2H]- 360.103966 181.8
[M]+ 339.12875142 177.5
[M]- 339.12984858 177.5
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.