CID 3067293

2-propyn-1-amine, 3-(8-chloro-1-(2-fluorophenyl)-3h-2-benzazepin-5-yl)-n,n-dimethyl-, dihydrochloride

Structural Information

Molecular Formula
C21H18ClFN2
SMILES
CN(C)CC#CC1=CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C21H18ClFN2/c1-25(2)13-5-6-15-11-12-24-21(18-7-3-4-8-20(18)23)19-14-16(22)9-10-17(15)19/h3-4,7-11,14H,12-13H2,1-2H3
InChIKey
DYZHOSWEDZDNCK-UHFFFAOYSA-N
Compound name
3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]-N,N-dimethylprop-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

352.11426 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.12154 181.1
[M+Na]+ 375.10348 192.4
[M-H]- 351.10698 185.2
[M+NH4]+ 370.14808 193.0
[M+K]+ 391.07742 186.8
[M+H-H2O]+ 335.11152 166.9
[M+HCOO]- 397.11246 192.2
[M+CH3COO]- 411.12811 189.7
[M+Na-2H]- 373.08893 182.7
[M]+ 352.11371 175.7
[M]- 352.11481 175.7
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