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]+ 186.12773 137.8
[M+Na]+ 208.10967 145.7
[M-H]- 184.11317 139.7
[M+NH4]+ 203.15427 154.1
[M+K]+ 224.08361 142.9
[M+H-H2O]+ 168.11771 126.5
[M+HCOO]- 230.11865 151.3
[M+CH3COO]- 244.13430 148.1
[M+Na-2H]- 206.09512 143.3
[M]+ 185.11990 127.9
[M]- 185.12100 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.