CID 3052737

1,2-ethanediamine, n-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, (z)-2-butenedioate, hydrate (2:4:1)

Structural Information

Molecular Formula

C₁₆H₁₇ClN₂S

SMILES

C1C(C2=C(C=CC(=C2)Cl)SC3=CC=CC=C31)NCCN

InChI

InChI=1S/C16H17ClN2S/c17-12-5-6-16-13(10-12)14(19-8-7-18)9-11-3-1-2-4-15(11)20-16/h1-6,10,14,19H,7-9,18H2

InChIKey

LATXKPGYGCGGJM-UHFFFAOYSA-N

Compound name

N'-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)ethane-1,2-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 304.0801 Da
Monoisotopic Mass: 3.1
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]+	305.087376	166.2
[M+Na]+	327.069318	173.5
[M-H]-	303.072824	171.7
[M+NH4]+	322.113923	183.4
[M+K]+	343.043258	171.3
[M+H-H2O]+	287.077360	161.4
[M+HCOO]-	349.078301	178.3
[M+CH3COO]-	363.093951	176.7
[M+Na-2H]-	325.054766	170.5
[M]+	304.07955142	164.9
[M]-	304.08064858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.