CID 50328

Vufb-10106

Structural Information

Molecular Formula

C₁₄H₁₂ClNS

SMILES

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

InChI

InChI=1S/C14H12ClNS/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14/h1-6,8,12H,7,16H2

InChIKey

UEHJPRSQPKQLIT-UHFFFAOYSA-N

Compound name

3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 261.0379 Da
Monoisotopic Mass: 3.5
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]+	262.04518	153.7
[M+Na]+	284.02712	162.7
[M-H]-	260.03062	159.8
[M+NH4]+	279.07172	172.9
[M+K]+	300.00106	160.7
[M+H-H2O]+	244.03516	149.9
[M+HCOO]-	306.03610	165.6
[M+CH3COO]-	320.05175	165.7
[M+Na-2H]-	282.01257	158.4
[M]+	261.03735	152.4
[M]-	261.03845	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe