CID 3052649

69195-63-7

Structural Information

Molecular Formula
C19H20ClNO3S
SMILES
CCOCCOC(=O)NC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl
InChI
InChI=1S/C19H20ClNO3S/c1-2-23-9-10-24-19(22)21-16-11-13-5-3-4-6-17(13)25-18-8-7-14(20)12-15(16)18/h3-8,12,16H,2,9-11H2,1H3,(H,21,22)
InChIKey
ACDUCLYLJDPXGT-UHFFFAOYSA-N
Compound name
2-ethoxyethyl N-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.08524 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.09252 181.5
[M+Na]+ 400.07446 192.5
[M+NH4]+ 395.11906 189.5
[M+K]+ 416.04840 183.9
[M-H]- 376.07796 184.7
[M+Na-2H]- 398.05991 186.4
[M]+ 377.08469 184.8
[M]- 377.08579 184.8
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.