CID 200465

1,3-propanediol, 2-(p-chlorobenzyl)-2-methyl-, dicarbamate

Structural Information

Molecular Formula
C13H17ClN2O4
SMILES
CC(CC1=CC=C(C=C1)Cl)(COC(=O)N)COC(=O)N
InChI
InChI=1S/C13H17ClN2O4/c1-13(7-19-11(15)17,8-20-12(16)18)6-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H2,15,17)(H2,16,18)
InChIKey
VZNMZFGEGUYCIW-UHFFFAOYSA-N
Compound name
[2-(carbamoyloxymethyl)-3-(4-chlorophenyl)-2-methylpropyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.08768 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.094956 167.1
[M+Na]+ 323.076898 173.0
[M-H]- 299.080404 169.6
[M+NH4]+ 318.121503 181.9
[M+K]+ 339.050838 170.0
[M+H-H2O]+ 283.084940 161.3
[M+HCOO]- 345.085881 184.4
[M+CH3COO]- 359.101531 204.4
[M+Na-2H]- 321.062346 169.1
[M]+ 300.08713142 169.9
[M]- 300.08822858 169.9
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.