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]+ 253.11829 157.6
[M+Na]+ 275.10023 161.5
[M-H]- 251.10373 159.6
[M+NH4]+ 270.14483 172.8
[M+K]+ 291.07417 160.7
[M+H-H2O]+ 235.10827 150.0
[M+HCOO]- 297.10921 180.2
[M+CH3COO]- 311.12486 197.0
[M+Na-2H]- 273.08568 158.9
[M]+ 252.11046 157.2
[M]- 252.11156 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.