CID 3057147

1,3-propanediol, 2-ethyl-2-nitro-, dicarbanilate

Structural Information

Molecular Formula
C19H21N3O6
SMILES
CCC(COC(=O)NC1=CC=CC=C1)(COC(=O)NC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H21N3O6/c1-2-19(22(25)26,13-27-17(23)20-15-9-5-3-6-10-15)14-28-18(24)21-16-11-7-4-8-12-16/h3-12H,2,13-14H2,1H3,(H,20,23)(H,21,24)
InChIKey
UAWBYGNSXYRDMH-UHFFFAOYSA-N
Compound name
[2-nitro-2-(phenylcarbamoyloxymethyl)butyl] N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.14304 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.15032 186.8
[M+Na]+ 410.13226 195.6
[M+NH4]+ 405.17686 190.9
[M+K]+ 426.10620 194.1
[M-H]- 386.13576 189.9
[M+Na-2H]- 408.11771 192.7
[M]+ 387.14249 188.3
[M]- 387.14359 188.3
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.