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 182.5
[M+Na]+ 396.11660 183.6
[M-H]- 372.12010 188.2
[M+NH4]+ 391.16120 191.8
[M+K]+ 412.09054 178.3
[M+H-H2O]+ 356.12464 177.7
[M+HCOO]- 418.12558 206.1
[M+CH3COO]- 432.14123 210.8
[M+Na-2H]- 394.10205 190.2
[M]+ 373.12683 182.1
[M]- 373.12793 182.1
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.