CID 46336

2-nitro-2-methyl-1,3-propanediol-bis(n-phenylcarbamate)

Structural Information

Molecular Formula
C18H19N3O6
SMILES
CC(COC(=O)NC1=CC=CC=C1)(COC(=O)NC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C18H19N3O6/c1-18(21(24)25,12-26-16(22)19-14-8-4-2-5-9-14)13-27-17(23)20-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3,(H,19,22)(H,20,23)
InChIKey
JOMGEIDEFSAPMF-UHFFFAOYSA-N
Compound name
[2-methyl-2-nitro-3-(phenylcarbamoyloxy)propyl] N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.12738 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13466 182.4
[M+Na]+ 396.11660 191.4
[M+NH4]+ 391.16120 186.7
[M+K]+ 412.09054 190.2
[M-H]- 372.12010 185.6
[M+Na-2H]- 394.10205 188.6
[M]+ 373.12683 184.0
[M]- 373.12793 184.0
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.