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]+ 278.10231 159.3
[M+Na]+ 300.08425 165.9
[M-H]- 276.08775 159.8
[M+NH4]+ 295.12885 174.1
[M+K]+ 316.05819 162.1
[M+H-H2O]+ 260.09229 153.5
[M+HCOO]- 322.09323 176.8
[M+CH3COO]- 336.10888 195.0
[M+Na-2H]- 298.06970 165.3
[M]+ 277.09448 158.6
[M]- 277.09558 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.