CID 16205821

93856-93-0

Structural Information

Molecular Formula
C12H16N2O6
SMILES
CCOC(=O)NC(CO)C(C1=CC=C(C=C1)[N+](=O)[O-])O
InChI
InChI=1S/C12H16N2O6/c1-2-20-12(17)13-10(7-15)11(16)8-3-5-9(6-4-8)14(18)19/h3-6,10-11,15-16H,2,7H2,1H3,(H,13,17)
InChIKey
BTELZCMNUQBOJV-UHFFFAOYSA-N
Compound name
ethyl N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.10083 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.108106 160.6
[M+Na]+ 307.090048 163.6
[M-H]- 283.093554 161.1
[M+NH4]+ 302.134653 173.3
[M+K]+ 323.063988 158.7
[M+H-H2O]+ 267.098090 158.2
[M+HCOO]- 329.099031 181.3
[M+CH3COO]- 343.114681 190.7
[M+Na-2H]- 305.075496 163.8
[M]+ 284.10028142 159.0
[M]- 284.10137858 159.0
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.