CID 475938

1-(3,4-dihydroxyphenyl)-3-methyl-1h,2h,4h,5h-benzo[d]azepine-7,8-diol

Structural Information

Molecular Formula
C17H19NO4
SMILES
CN1CCC2=CC(=C(C=C2C(C1)C3=CC(=C(C=C3)O)O)O)O
InChI
InChI=1S/C17H19NO4/c1-18-5-4-11-7-16(21)17(22)8-12(11)13(9-18)10-2-3-14(19)15(20)6-10/h2-3,6-8,13,19-22H,4-5,9H2,1H3
InChIKey
WTQDTLNRZUYELE-UHFFFAOYSA-N
Compound name
5-(3,4-dihydroxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

301.1314 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.138676 169.3
[M+Na]+ 324.120618 175.8
[M-H]- 300.124124 172.4
[M+NH4]+ 319.165223 181.3
[M+K]+ 340.094558 176.1
[M+H-H2O]+ 284.128660 163.2
[M+HCOO]- 346.129601 182.7
[M+CH3COO]- 360.145251 178.6
[M+Na-2H]- 322.106066 170.7
[M]+ 301.13085142 164.0
[M]- 301.13194858 164.0
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

No patent data available for this compound.