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]+ 340.13658 181.2
[M+Na]+ 362.11852 184.7
[M-H]- 338.12202 189.6
[M+NH4]+ 357.16312 197.4
[M+K]+ 378.09246 183.6
[M+H-H2O]+ 322.12656 175.9
[M+HCOO]- 384.12750 195.0
[M+CH3COO]- 398.14315 190.4
[M+Na-2H]- 360.10397 181.8
[M]+ 339.12875 177.5
[M]- 339.12985 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.