CID 213070

1,3-propanediol, 2-isopropyl-, dicarbamate

Structural Information

Molecular Formula
C8H16N2O4
SMILES
CC(C)C(COC(=O)N)COC(=O)N
InChI
InChI=1S/C8H16N2O4/c1-5(2)6(3-13-7(9)11)4-14-8(10)12/h5-6H,3-4H2,1-2H3,(H2,9,11)(H2,10,12)
InChIKey
FXZJJTBBLLGDRH-UHFFFAOYSA-N
Compound name
[2-(carbamoyloxymethyl)-3-methylbutyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.11101 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.118286 147.3
[M+Na]+ 227.100228 151.6
[M-H]- 203.103734 146.3
[M+NH4]+ 222.144833 164.8
[M+K]+ 243.074168 152.8
[M+H-H2O]+ 187.108270 141.1
[M+HCOO]- 249.109211 168.6
[M+CH3COO]- 263.124861 190.4
[M+Na-2H]- 225.085676 146.5
[M]+ 204.11046142 147.2
[M]- 204.11155858 147.2
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.