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]+ 302.13868 169.3
[M+Na]+ 324.12062 175.8
[M-H]- 300.12412 172.4
[M+NH4]+ 319.16522 181.3
[M+K]+ 340.09456 176.1
[M+H-H2O]+ 284.12866 163.2
[M+HCOO]- 346.12960 182.7
[M+CH3COO]- 360.14525 178.6
[M+Na-2H]- 322.10607 170.7
[M]+ 301.13085 164.0
[M]- 301.13195 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.