CID 3088225

Brn 4492798

Structural Information

Molecular Formula

C₁₆H₁₆N₂OS

SMILES

C1C2=CC=CC=C2C(C3=CC=CC=C3S1)NCC(=O)N

InChI

InChI=1S/C16H16N2OS/c17-15(19)9-18-16-12-6-2-1-5-11(12)10-20-14-8-4-3-7-13(14)16/h1-8,16,18H,9-10H2,(H2,17,19)

InChIKey

POCCBPIVRYEOSQ-UHFFFAOYSA-N

Compound name

2-(6,11-dihydrobenzo[c][1]benzothiepin-11-ylamino)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 284.09833 Da
Monoisotopic Mass: 2.0
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]+	285.105606	162.2
[M+Na]+	307.087548	166.9
[M-H]-	283.091054	167.6
[M+NH4]+	302.132153	178.5
[M+K]+	323.061488	166.7
[M+H-H2O]+	267.095590	156.9
[M+HCOO]-	329.096531	177.8
[M+CH3COO]-	343.112181	172.3
[M+Na-2H]-	305.072996	166.7
[M]+	284.09778142	158.6
[M]-	284.09887858	158.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe