CID 117490

1,3-propanediol, 2-ethyl-2-isobutyl-, dicarbamate

Structural Information

Molecular Formula
C11H22N2O4
SMILES
CCC(CC(C)C)(COC(=O)N)COC(=O)N
InChI
InChI=1S/C11H22N2O4/c1-4-11(5-8(2)3,6-16-9(12)14)7-17-10(13)15/h8H,4-7H2,1-3H3,(H2,12,14)(H2,13,15)
InChIKey
OQOHSPIPPVKMOW-UHFFFAOYSA-N
Compound name
[2-(carbamoyloxymethyl)-2-ethyl-4-methylpentyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.15796 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.16524 159.5
[M+Na]+ 269.14718 163.1
[M-H]- 245.15068 158.2
[M+NH4]+ 264.19178 175.6
[M+K]+ 285.12112 163.7
[M+H-H2O]+ 229.15522 153.5
[M+HCOO]- 291.15616 179.3
[M+CH3COO]- 305.17181 198.8
[M+Na-2H]- 267.13263 159.4
[M]+ 246.15741 160.7
[M]- 246.15851 160.7
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.