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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	378.092516	183.5
[M+Na]+	400.074458	189.7
[M-H]-	376.077964	189.2
[M+NH4]+	395.119063	198.2
[M+K]+	416.048398	189.3
[M+H-H2O]+	360.082500	178.4
[M+HCOO]-	422.083441	194.2
[M+CH3COO]-	436.099091	216.8
[M+Na-2H]-	398.059906	186.3
[M]+	377.08469142	187.3
[M]-	377.08578858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.