CID 105360

Einecs 266-310-5

Structural Information

Molecular Formula
C16H14N2O8
SMILES
C1=CC(=C2C(=C1N(CO)O)C(=O)C3=C(C=CC(=C3C2=O)O)N(CO)O)O
InChI
InChI=1S/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)12-8(18(26)6-20)2-4-10(22)14(12)16(13)24/h1-4,19-22,25-26H,5-6H2
InChIKey
IWZOZLJGCSSZIT-UHFFFAOYSA-N
Compound name
1,8-dihydroxy-4,5-bis[hydroxy(hydroxymethyl)amino]anthracene-9,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.075 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.08228 173.0
[M+Na]+ 385.06422 179.9
[M-H]- 361.06772 174.0
[M+NH4]+ 380.10882 184.3
[M+K]+ 401.03816 178.8
[M+H-H2O]+ 345.07226 166.3
[M+HCOO]- 407.07320 188.6
[M+CH3COO]- 421.08885 217.6
[M+Na-2H]- 383.04967 176.1
[M]+ 362.07445 174.7
[M]- 362.07555 174.7
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.