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 187.2
[M+Na]+ 410.13226 187.8
[M-H]- 386.13576 192.6
[M+NH4]+ 405.17686 195.9
[M+K]+ 426.10620 182.3
[M+H-H2O]+ 370.14030 182.1
[M+HCOO]- 432.14124 210.4
[M+CH3COO]- 446.15689 213.8
[M+Na-2H]- 408.11771 194.4
[M]+ 387.14249 187.1
[M]- 387.14359 187.1
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.