CID 3067377

11h-dibenzo(b,e)(1,4)dioxepin-11-ethanamine, n-methyl-, (+-)-, (e)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C16H17NO2
SMILES
CNCCC1C2=CC=CC=C2OC3=CC=CC=C3O1
InChI
InChI=1S/C16H17NO2/c1-17-11-10-14-12-6-2-3-7-13(12)18-15-8-4-5-9-16(15)19-14/h2-9,14,17H,10-11H2,1H3
InChIKey
SVEWPCDNTFNAIF-UHFFFAOYSA-N
Compound name
2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

255.12593 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 155.0
[M+Na]+ 278.11515 161.3
[M-H]- 254.11865 162.7
[M+NH4]+ 273.15975 170.5
[M+K]+ 294.08909 163.6
[M+H-H2O]+ 238.12319 149.7
[M+HCOO]- 300.12413 174.6
[M+CH3COO]- 314.13978 167.0
[M+Na-2H]- 276.10060 164.7
[M]+ 255.12538 154.6
[M]- 255.12648 154.6
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

patents stripe