CID 3052637

3-azetidinamine, 1-(6,11-dihydrodibenz(b,e)oxepin-11-yl)-n-methyl-, (+)-, trans-2-butenedioate (2:1)

Structural Information

Molecular Formula
C18H20N2O
SMILES
CC1(CC(C1)N)N2C3=CC=CC=C3COC4=CC=CC=C42
InChI
InChI=1S/C18H20N2O/c1-18(10-14(19)11-18)20-15-7-3-2-6-13(15)12-21-17-9-5-4-8-16(17)20/h2-9,14H,10-12,19H2,1H3
InChIKey
ANDOXSKIYBDGIC-UHFFFAOYSA-N
Compound name
3-(6H-benzo[c][1,5]benzoxazepin-11-yl)-3-methylcyclobutan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.15756 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.16484 166.6
[M+Na]+ 303.14678 172.9
[M-H]- 279.15028 174.7
[M+NH4]+ 298.19138 176.7
[M+K]+ 319.12072 174.5
[M+H-H2O]+ 263.15482 155.3
[M+HCOO]- 325.15576 182.7
[M+CH3COO]- 339.17141 176.9
[M+Na-2H]- 301.13223 172.7
[M]+ 280.15701 170.5
[M]- 280.15811 170.5
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.