CID 111540

Einecs 272-105-1

Structural Information

Molecular Formula
C10H13N3O7
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC(CO)(CO)CO
InChI
InChI=1S/C10H13N3O7/c14-4-10(5-15,6-16)11-8-2-1-7(12(17)18)3-9(8)13(19)20/h1-3,11,14-16H,4-6H2
InChIKey
HJZRUEKYRVURRV-UHFFFAOYSA-N
Compound name
2-(2,4-dinitroanilino)-2-(hydroxymethyl)propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

287.07535 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.082626 155.3
[M+Na]+ 310.064568 158.6
[M-H]- 286.068074 155.0
[M+NH4]+ 305.109173 183.6
[M+K]+ 326.038508 148.4
[M+H-H2O]+ 270.072610 157.9
[M+HCOO]- 332.073551 200.8
[M+CH3COO]- 346.089201 183.4
[M+Na-2H]- 308.050016 165.4
[M]+ 287.07480142 150.8
[M]- 287.07589858 150.8
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

patents stripe