CID 213098

1,3-propanediol, 2-benzyl-, dicarbamate

Structural Information

Molecular Formula
C12H16N2O4
SMILES
C1=CC=C(C=C1)CC(COC(=O)N)COC(=O)N
InChI
InChI=1S/C12H16N2O4/c13-11(15)17-7-10(8-18-12(14)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,13,15)(H2,14,16)
InChIKey
DAMWBEZPZUAGIM-UHFFFAOYSA-N
Compound name
(2-benzyl-3-carbamoyloxypropyl) carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 157.6
[M+Na]+ 275.100228 161.5
[M-H]- 251.103734 159.6
[M+NH4]+ 270.144833 172.8
[M+K]+ 291.074168 160.7
[M+H-H2O]+ 235.108270 150.0
[M+HCOO]- 297.109211 180.2
[M+CH3COO]- 311.124861 197.0
[M+Na-2H]- 273.085676 158.9
[M]+ 252.11046142 157.2
[M]- 252.11155858 157.2
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.