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]+ 281.164836 166.6
[M+Na]+ 303.146778 172.9
[M-H]- 279.150284 174.7
[M+NH4]+ 298.191383 176.7
[M+K]+ 319.120718 174.5
[M+H-H2O]+ 263.154820 155.3
[M+HCOO]- 325.155761 182.7
[M+CH3COO]- 339.171411 176.9
[M+Na-2H]- 301.132226 172.7
[M]+ 280.15701142 170.5
[M]- 280.15810858 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.