CID 37811

Brn 0564821

Structural Information

Molecular Formula
C20H22N2O
SMILES
CN(C)CCN1C2=CC=CC=C2C3=C1C4=CC=CC=C4OCC3
InChI
InChI=1S/C20H22N2O/c1-21(2)12-13-22-18-9-5-3-7-15(18)16-11-14-23-19-10-6-4-8-17(19)20(16)22/h3-10H,11-14H2,1-2H3
InChIKey
PRPQNSWVCYYHLY-UHFFFAOYSA-N
Compound name
2-(6,7-dihydro-[1]benzoxepino[5,4-b]indol-12-yl)-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.17322 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.180496 172.3
[M+Na]+ 329.162438 180.5
[M-H]- 305.165944 180.9
[M+NH4]+ 324.207043 189.4
[M+K]+ 345.136378 179.8
[M+H-H2O]+ 289.170480 165.9
[M+HCOO]- 351.171421 192.4
[M+CH3COO]- 365.187071 184.1
[M+Na-2H]- 327.147886 178.4
[M]+ 306.17267142 174.1
[M]- 306.17376858 174.1
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.