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 175.8
[M+Na]+ 329.08160 187.2
[M-H]- 305.08510 179.6
[M+NH4]+ 324.12620 188.5
[M+K]+ 345.05554 180.7
[M+H-H2O]+ 289.08964 162.9
[M+HCOO]- 351.09058 187.4
[M+CH3COO]- 365.10623 184.6
[M+Na-2H]- 327.06705 178.9
[M]+ 306.09183 168.5
[M]- 306.09293 168.5
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