CID 3070572

Dibenz(b,e)oxepin-6-ethanamine, 6,11-dihydro-n,n-dimethyl-, (+-)-, (e)-2-butenedioate (1:1)

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]+ 268.169596 160.3
[M+Na]+ 290.151538 165.8
[M-H]- 266.155044 168.3
[M+NH4]+ 285.196143 177.1
[M+K]+ 306.125478 167.4
[M+H-H2O]+ 250.159580 154.7
[M+HCOO]- 312.160521 180.4
[M+CH3COO]- 326.176171 172.0
[M+Na-2H]- 288.136986 167.5
[M]+ 267.16177142 159.6
[M]- 267.16286858 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.