CID 8966

Azapetine

Structural Information

Molecular Formula
C17H17N
SMILES
C=CCN1CC2=CC=CC=C2C3=CC=CC=C3C1
InChI
InChI=1S/C17H17N/c1-2-11-18-12-14-7-3-5-9-16(14)17-10-6-4-8-15(17)13-18/h2-10H,1,11-13H2
InChIKey
NYGHGTMKALXFIA-UHFFFAOYSA-N
Compound name
6-prop-2-enyl-5,7-dihydrobenzo[d][2]benzazepine
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

39
References

250
Patents

235.1361 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.14338 152.3
[M+Na]+ 258.12532 159.3
[M-H]- 234.12882 157.2
[M+NH4]+ 253.16992 170.0
[M+K]+ 274.09926 157.2
[M+H-H2O]+ 218.13336 146.3
[M+HCOO]- 280.13430 170.9
[M+CH3COO]- 294.14995 163.8
[M+Na-2H]- 256.11077 159.7
[M]+ 235.13555 148.7
[M]- 235.13665 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe