CID 3067284

81078-53-7

Structural Information

Molecular Formula
C19H15ClN2
SMILES
C1C=C(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)C#CCN
InChI
InChI=1S/C19H15ClN2/c20-16-8-9-17-14(7-4-11-21)10-12-22-19(18(17)13-16)15-5-2-1-3-6-15/h1-3,5-6,8-10,13H,11-12,21H2
InChIKey
UJTZKEOOWSWGHU-UHFFFAOYSA-N
Compound name
3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

306.09238 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09966 173.9
[M+Na]+ 329.08160 187.8
[M+NH4]+ 324.12620 179.1
[M+K]+ 345.05554 176.5
[M-H]- 305.08510 171.6
[M+Na-2H]- 327.06705 179.4
[M]+ 306.09183 175.0
[M]- 306.09293 175.0
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