CID 90953

23552-75-2

Structural Information

Molecular Formula
C18H14N2O3
SMILES
CC(CNC1=C2C(=C(C=C1)O)C(=O)C3=CC=CC=C3C2=O)C#N
InChI
InChI=1S/C18H14N2O3/c1-10(8-19)9-20-13-6-7-14(21)16-15(13)17(22)11-4-2-3-5-12(11)18(16)23/h2-7,10,20-21H,9H2,1H3
InChIKey
QTQLGVMGVQNRMC-UHFFFAOYSA-N
Compound name
3-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.10043 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10771 173.8
[M+Na]+ 329.08965 186.1
[M+NH4]+ 324.13425 177.9
[M+K]+ 345.06359 176.0
[M-H]- 305.09315 169.1
[M+Na-2H]- 327.07510 175.2
[M]+ 306.09988 173.3
[M]- 306.10098 173.3
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.