CID 94019

58335-96-9

Structural Information

Molecular Formula
C18H21N
SMILES
CCCCN1CC2=CC=CC=C2C3=CC=CC=C3C1
InChI
InChI=1S/C18H21N/c1-2-3-12-19-13-15-8-4-6-10-17(15)18-11-7-5-9-16(18)14-19/h4-11H,2-3,12-14H2,1H3
InChIKey
DUUCAGQAOMZIGC-UHFFFAOYSA-N
Compound name
6-butyl-5,7-dihydrobenzo[d][2]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

251.1674 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.17468 157.7
[M+Na]+ 274.15662 164.0
[M-H]- 250.16012 162.4
[M+NH4]+ 269.20122 174.9
[M+K]+ 290.13056 162.3
[M+H-H2O]+ 234.16466 151.5
[M+HCOO]- 296.16560 175.9
[M+CH3COO]- 310.18125 168.8
[M+Na-2H]- 272.14207 164.6
[M]+ 251.16685 155.1
[M]- 251.16795 155.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe