CID 279017

Nsc129153

Structural Information

Molecular Formula
C17H21NO3
SMILES
CCCCCCCNC1=C(C2=CC=CC=C2C(=O)C1=O)O
InChI
InChI=1S/C17H21NO3/c1-2-3-4-5-8-11-18-14-15(19)12-9-6-7-10-13(12)16(20)17(14)21/h6-7,9-10,18-19H,2-5,8,11H2,1H3
InChIKey
VVTYDTWGDNCMHW-UHFFFAOYSA-N
Compound name
3-(heptylamino)-4-hydroxynaphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.15213 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.15941 166.4
[M+Na]+ 310.14135 173.5
[M-H]- 286.14485 169.3
[M+NH4]+ 305.18595 182.7
[M+K]+ 326.11529 168.8
[M+H-H2O]+ 270.14939 159.5
[M+HCOO]- 332.15033 187.2
[M+CH3COO]- 346.16598 205.0
[M+Na-2H]- 308.12680 169.8
[M]+ 287.15158 168.4
[M]- 287.15268 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.