CID 3067282

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

Structural Information

Molecular Formula
C19H14ClFN2
SMILES
C1C=C(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)C#CCN
InChI
InChI=1S/C19H14ClFN2/c20-14-7-8-15-13(4-3-10-22)9-11-23-19(17(15)12-14)16-5-1-2-6-18(16)21/h1-2,5-9,12H,10-11,22H2
InChIKey
CXNFCUKSQIJUEO-UHFFFAOYSA-N
Compound name
3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

324.08295 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09023 175.3
[M+Na]+ 347.07217 187.3
[M-H]- 323.07567 178.1
[M+NH4]+ 342.11677 187.5
[M+K]+ 363.04611 180.8
[M+H-H2O]+ 307.08021 161.7
[M+HCOO]- 369.08115 186.0
[M+CH3COO]- 383.09680 184.0
[M+Na-2H]- 345.05762 177.5
[M]+ 324.08240 167.5
[M]- 324.08350 167.5
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