CID 213002

1,3-propanediol, 2-heptyl-, dicarbamate

Structural Information

Molecular Formula
C12H24N2O4
SMILES
CCCCCCCC(COC(=O)N)COC(=O)N
InChI
InChI=1S/C12H24N2O4/c1-2-3-4-5-6-7-10(8-17-11(13)15)9-18-12(14)16/h10H,2-9H2,1H3,(H2,13,15)(H2,14,16)
InChIKey
HANIHLIGPMPSML-UHFFFAOYSA-N
Compound name
2-(carbamoyloxymethyl)nonyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1736 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.18088 164.9
[M+Na]+ 283.16282 167.7
[M-H]- 259.16632 163.1
[M+NH4]+ 278.20742 180.3
[M+K]+ 299.13676 167.4
[M+H-H2O]+ 243.17086 157.9
[M+HCOO]- 305.17180 185.8
[M+CH3COO]- 319.18745 201.5
[M+Na-2H]- 281.14827 163.3
[M]+ 260.17305 166.9
[M]- 260.17415 166.9
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.