CID 3044572

6h-benzo(b)pyrrolo(3,2,1-jk)(4,1)benzoxazepine-1-ethanamine, n,n,2-trimethyl-, monohydrochloride

Structural Information

Molecular Formula
C20H22N2O
SMILES
CC1=C(N2C3=CC=CC=C3OCC4=C2C1=CC=C4)CCN(C)C
InChI
InChI=1S/C20H22N2O/c1-14-16-8-6-7-15-13-23-19-10-5-4-9-18(19)22(20(15)16)17(14)11-12-21(2)3/h4-10H,11-13H2,1-3H3
InChIKey
NIBCLRICLRIJKA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-(15-methyl-8-oxa-1-azatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10(17),11,13,15-heptaen-16-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

306.17322 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.18050 174.5
[M+Na]+ 329.16244 183.5
[M-H]- 305.16594 182.8
[M+NH4]+ 324.20704 192.1
[M+K]+ 345.13638 183.0
[M+H-H2O]+ 289.17048 168.3
[M+HCOO]- 351.17142 194.6
[M+CH3COO]- 365.18707 186.5
[M+Na-2H]- 327.14789 180.2
[M]+ 306.17267 178.4
[M]- 306.17377 178.4
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.