CID 1242

Skf 38393

Structural Information

Molecular Formula
C16H17NO2
SMILES
C1CNCC(C2=CC(=C(C=C21)O)O)C3=CC=CC=C3
InChI
InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
InChIKey
JUDKOGFHZYMDMF-UHFFFAOYSA-N
Compound name
5-phenyl-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2130
References

663
Patents

255.12593 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.133206 157.8
[M+Na]+ 278.115148 163.1
[M-H]- 254.118654 161.2
[M+NH4]+ 273.159753 171.6
[M+K]+ 294.089088 161.9
[M+H-H2O]+ 238.123190 151.7
[M+HCOO]- 300.124131 172.8
[M+CH3COO]- 314.139781 167.5
[M+Na-2H]- 276.100596 162.2
[M]+ 255.12538142 149.9
[M]- 255.12647858 149.9
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