CID 1241

104422-04-0

Structural Information

Molecular Formula
C19H21NO2
SMILES
C=CCN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)O
InChI
InChI=1S/C19H21NO2/c1-2-9-20-10-8-15-11-18(21)19(22)12-16(15)17(13-20)14-6-4-3-5-7-14/h2-7,11-12,17,21-22H,1,8-10,13H2
InChIKey
QBUVZVXIRYFENV-UHFFFAOYSA-N
Compound name
5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

33
References

88
Patents

295.15723 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.16451 169.7
[M+Na]+ 318.14645 175.3
[M-H]- 294.14995 174.3
[M+NH4]+ 313.19105 182.8
[M+K]+ 334.12039 173.8
[M+H-H2O]+ 278.15449 163.0
[M+HCOO]- 340.15543 185.3
[M+CH3COO]- 354.17108 179.2
[M+Na-2H]- 316.13190 172.2
[M]+ 295.15668 164.2
[M]- 295.15778 164.2
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