CID 3070572

Dl-6-(2-n-dimethylaminoethyl)-dibenzo(b,e)oxepine fumarate

Structural Information

Molecular Formula
C18H21NO
SMILES
CN(C)CCC1C2=CC=CC=C2CC3=CC=CC=C3O1
InChI
InChI=1S/C18H21NO/c1-19(2)12-11-18-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)20-18/h3-10,18H,11-13H2,1-2H3
InChIKey
DTKSJILDZLXJAQ-UHFFFAOYSA-N
Compound name
2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.16232 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.16960 160.3
[M+Na]+ 290.15154 165.8
[M-H]- 266.15504 168.3
[M+NH4]+ 285.19614 177.1
[M+K]+ 306.12548 167.4
[M+H-H2O]+ 250.15958 154.7
[M+HCOO]- 312.16052 180.4
[M+CH3COO]- 326.17617 172.0
[M+Na-2H]- 288.13699 167.5
[M]+ 267.16177 159.6
[M]- 267.16287 159.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.