CID 377054

Nsc658270

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC(CNC1=CC(=O)C(=O)C2=CC=CC=C21)O
InChI
InChI=1S/C13H13NO3/c1-8(15)7-14-11-6-12(16)13(17)10-5-3-2-4-9(10)11/h2-6,8,14-15H,7H2,1H3
InChIKey
NEAPGCVGHZAKJS-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropylamino)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08954 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 148.4
[M+Na]+ 254.078758 156.0
[M-H]- 230.082264 151.8
[M+NH4]+ 249.123363 166.6
[M+K]+ 270.052698 152.7
[M+H-H2O]+ 214.086800 142.3
[M+HCOO]- 276.087741 169.6
[M+CH3COO]- 290.103391 192.5
[M+Na-2H]- 252.064206 153.5
[M]+ 231.08899142 148.0
[M]- 231.09008858 148.0
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.