CID 82353

Einecs 233-304-9

Structural Information

Molecular Formula
C19H16N2O5
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OCCOCCC#N)N
InChI
InChI=1S/C19H16N2O5/c20-6-3-7-25-8-9-26-14-10-13(22)15-16(17(14)21)19(24)12-5-2-1-4-11(12)18(15)23/h1-2,4-5,10,22H,3,7-9,21H2
InChIKey
RTKVEWJRBWDVRC-UHFFFAOYSA-N
Compound name
3-[2-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyethoxy]propanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

352.10593 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.11321 183.2
[M+Na]+ 375.09515 194.3
[M-H]- 351.09865 186.1
[M+NH4]+ 370.13975 195.9
[M+K]+ 391.06909 187.4
[M+H-H2O]+ 335.10319 169.8
[M+HCOO]- 397.10413 199.1
[M+CH3COO]- 411.11978 225.3
[M+Na-2H]- 373.08060 185.8
[M]+ 352.10538 181.5
[M]- 352.10648 181.5
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

patents stripe