CID 210080

3-propargyl-2,3,4,5-tetrahydro-1h-3-benzazepine hydrochloride

Structural Information

Molecular Formula
C13H15N
SMILES
C#CCN1CCC2=CC=CC=C2CC1
InChI
InChI=1S/C13H15N/c1-2-9-14-10-7-12-5-3-4-6-13(12)8-11-14/h1,3-6H,7-11H2
InChIKey
WXKMKELUXSVHSD-UHFFFAOYSA-N
Compound name
3-prop-2-ynyl-1,2,4,5-tetrahydro-3-benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

185.12045 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.127726 137.8
[M+Na]+ 208.109668 145.7
[M-H]- 184.113174 139.7
[M+NH4]+ 203.154273 154.1
[M+K]+ 224.083608 142.9
[M+H-H2O]+ 168.117710 126.5
[M+HCOO]- 230.118651 151.3
[M+CH3COO]- 244.134301 148.1
[M+Na-2H]- 206.095116 143.3
[M]+ 185.11990142 127.9
[M]- 185.12099858 127.9
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

No patent data available for this compound.