CID 3052650

Brn 1399242

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂OS

SMILES

CC(C)(C)NC(=O)NC1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C19H21ClN2OS/c1-19(2,3)22-18(23)21-15-10-12-6-4-5-7-16(12)24-17-9-8-13(20)11-14(15)17/h4-9,11,15H,10H2,1-3H3,(H2,21,22,23)

InChIKey

PABJFHPOILMZEG-UHFFFAOYSA-N

Compound name

1-tert-butyl-3-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)urea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 360.10632 Da
Monoisotopic Mass: 4.6
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]+	361.113596	183.3
[M+Na]+	383.095538	189.5
[M-H]-	359.099044	189.2
[M+NH4]+	378.140143	198.6
[M+K]+	399.069478	188.5
[M+H-H2O]+	343.103580	178.4
[M+HCOO]-	405.104521	193.0
[M+CH3COO]-	419.120171	192.7
[M+Na-2H]-	381.080986	187.1
[M]+	360.10577142	183.4
[M]-	360.10686858	183.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.