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
1
Annotation Hits

0
References

0
Patents

287.07535 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08263 155.3
[M+Na]+ 310.06457 158.6
[M-H]- 286.06807 155.0
[M+NH4]+ 305.10917 183.6
[M+K]+ 326.03851 148.4
[M+H-H2O]+ 270.07261 157.9
[M+HCOO]- 332.07355 200.8
[M+CH3COO]- 346.08920 183.4
[M+Na-2H]- 308.05002 165.4
[M]+ 287.07480 150.8
[M]- 287.07590 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