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]+ 307.180496 174.5
[M+Na]+ 329.162438 183.5
[M-H]- 305.165944 182.8
[M+NH4]+ 324.207043 192.1
[M+K]+ 345.136378 183.0
[M+H-H2O]+ 289.170480 168.3
[M+HCOO]- 351.171421 194.6
[M+CH3COO]- 365.187071 186.5
[M+Na-2H]- 327.147886 180.2
[M]+ 306.17267142 178.4
[M]- 306.17376858 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.