CID 3025891

1,2-dihydro-1,2-dihydroxy-6-aminochrysene

Structural Information

Molecular Formula
C18H15NO2
SMILES
C1=CC=C2C(=C1)C3=C(C=C2N)C4=C(C=C3)C(C(C=C4)O)O
InChI
InChI=1S/C18H15NO2/c19-16-9-15-11(10-3-1-2-4-13(10)16)5-6-14-12(15)7-8-17(20)18(14)21/h1-9,17-18,20-21H,19H2
InChIKey
BDQUGJCOXDENQA-UHFFFAOYSA-N
Compound name
6-amino-1,2-dihydrochrysene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

0
Patents

277.1103 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.117576 159.9
[M+Na]+ 300.099518 170.1
[M-H]- 276.103024 164.1
[M+NH4]+ 295.144123 177.8
[M+K]+ 316.073458 163.4
[M+H-H2O]+ 260.107560 152.9
[M+HCOO]- 322.108501 178.3
[M+CH3COO]- 336.124151 171.6
[M+Na-2H]- 298.084966 167.8
[M]+ 277.10975142 158.8
[M]- 277.11084858 158.8
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.