CID 3048898

64097-59-2

Structural Information

Molecular Formula
C19H22N2
SMILES
C1CCN(C1)CC2=CC3=C(C=C2)NC4=CC=CC=C4CC3
InChI
InChI=1S/C19H22N2/c1-2-6-18-16(5-1)8-9-17-13-15(7-10-19(17)20-18)14-21-11-3-4-12-21/h1-2,5-7,10,13,20H,3-4,8-9,11-12,14H2
InChIKey
JDBLDLHTJKPQIS-UHFFFAOYSA-N
Compound name
3-(pyrrolidin-1-ylmethyl)-6,11-dihydro-5H-benzo[b][1]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.17828 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.18556 167.3
[M+Na]+ 301.16750 172.3
[M-H]- 277.17100 172.0
[M+NH4]+ 296.21210 182.5
[M+K]+ 317.14144 168.3
[M+H-H2O]+ 261.17554 159.0
[M+HCOO]- 323.17648 181.7
[M+CH3COO]- 337.19213 176.5
[M+Na-2H]- 299.15295 170.2
[M]+ 278.17773 159.3
[M]- 278.17883 159.3
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.