CID 117492

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

Structural Information

Molecular Formula
C12H24N2O4
SMILES
CCCCCC(CC)(COC(=O)N)COC(=O)N
InChI
InChI=1S/C12H24N2O4/c1-3-5-6-7-12(4-2,8-17-10(13)15)9-18-11(14)16/h3-9H2,1-2H3,(H2,13,15)(H2,14,16)
InChIKey
SIZKTOWSJXBSSB-UHFFFAOYSA-N
Compound name
[2-(carbamoyloxymethyl)-2-ethylheptyl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1736 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.180876 163.7
[M+Na]+ 283.162818 167.2
[M-H]- 259.166324 162.1
[M+NH4]+ 278.207423 179.3
[M+K]+ 299.136758 166.9
[M+H-H2O]+ 243.170860 157.4
[M+HCOO]- 305.171801 184.2
[M+CH3COO]- 319.187451 200.9
[M+Na-2H]- 281.148266 164.4
[M]+ 260.17305142 165.9
[M]- 260.17414858 165.9
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.