CID 52590

2-chloro-3-trimethylolmethylamino-1,4-naphthoquinone

Structural Information

Molecular Formula
C14H15NO5
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)NC(CO)(CO)CO
InChI
InChI=1S/C14H15NO5/c16-6-14(7-17,8-18)15-11-5-12(19)9-3-1-2-4-10(9)13(11)20/h1-5,15-18H,6-8H2
InChIKey
NZDSYHHWDKMVMD-UHFFFAOYSA-N
Compound name
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]naphthalene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.09503 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.102306 159.3
[M+Na]+ 300.084248 165.9
[M-H]- 276.087754 159.8
[M+NH4]+ 295.128853 174.1
[M+K]+ 316.058188 162.1
[M+H-H2O]+ 260.092290 153.5
[M+HCOO]- 322.093231 176.8
[M+CH3COO]- 336.108881 195.0
[M+Na-2H]- 298.069696 165.3
[M]+ 277.09448142 158.6
[M]- 277.09557858 158.6
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.