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 183.5
[M+Na]+ 400.07446 189.7
[M-H]- 376.07796 189.2
[M+NH4]+ 395.11906 198.2
[M+K]+ 416.04840 189.3
[M+H-H2O]+ 360.08250 178.4
[M+HCOO]- 422.08344 194.2
[M+CH3COO]- 436.09909 216.8
[M+Na-2H]- 398.05991 186.3
[M]+ 377.08469 187.3
[M]- 377.08579 187.3
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.