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]+ 232.09682 148.4
[M+Na]+ 254.07876 156.0
[M-H]- 230.08226 151.8
[M+NH4]+ 249.12336 166.6
[M+K]+ 270.05270 152.7
[M+H-H2O]+ 214.08680 142.3
[M+HCOO]- 276.08774 169.6
[M+CH3COO]- 290.10339 192.5
[M+Na-2H]- 252.06421 153.5
[M]+ 231.08899 148.0
[M]- 231.09009 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.