CID 53788

77795-97-2

Structural Information

Molecular Formula
C22H28F2N2
SMILES
CCN(CC)CCN1CCCC(C2=C1C=C(C=C2)F)C3=CC=C(C=C3)F
InChI
InChI=1S/C22H28F2N2/c1-3-25(4-2)14-15-26-13-5-6-20(17-7-9-18(23)10-8-17)21-12-11-19(24)16-22(21)26/h7-12,16,20H,3-6,13-15H2,1-2H3
InChIKey
DOTHZCSFEPFCMS-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[8-fluoro-5-(4-fluorophenyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.22205 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22933 183.6
[M+Na]+ 381.21127 188.2
[M-H]- 357.21477 188.7
[M+NH4]+ 376.25587 195.9
[M+K]+ 397.18521 187.2
[M+H-H2O]+ 341.21931 173.4
[M+HCOO]- 403.22025 199.9
[M+CH3COO]- 417.23590 224.1
[M+Na-2H]- 379.19672 184.1
[M]+ 358.22150 178.9
[M]- 358.22260 178.9
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

patents stripe