CID 3071315

3-methyl-11-(2-(dimethylamino)ethyl)thio-6,11-dihydrodibenz(b,e)oxepin

Structural Information

Molecular Formula

C₁₉H₂₃NOS

SMILES

CC1=CC2=C(C=C1)C(C3=CC=CC=C3CO2)SCCN(C)C

InChI

InChI=1S/C19H23NOS/c1-14-8-9-17-18(12-14)21-13-15-6-4-5-7-16(15)19(17)22-11-10-20(2)3/h4-9,12,19H,10-11,13H2,1-3H3

InChIKey

BAMWKGCJHKPIRW-UHFFFAOYSA-N

Compound name

N,N-dimethyl-2-[(3-methyl-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)sulfanyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 313.15002 Da
Monoisotopic Mass: 4.0
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]+	314.157296	172.3
[M+Na]+	336.139238	177.7
[M-H]-	312.142744	180.2
[M+NH4]+	331.183843	188.0
[M+K]+	352.113178	179.2
[M+H-H2O]+	296.147280	166.7
[M+HCOO]-	358.148221	187.1
[M+CH3COO]-	372.163871	183.0
[M+Na-2H]-	334.124686	175.8
[M]+	313.14947142	174.3
[M]-	313.15056858	174.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe