CID 117498

1,3-propanediol, 2-butyl-, dicarbamate

Structural Information

Molecular Formula
C9H18N2O4
SMILES
CCCCC(COC(=O)N)COC(=O)N
InChI
InChI=1S/C9H18N2O4/c1-2-3-4-7(5-14-8(10)12)6-15-9(11)13/h7H,2-6H2,1H3,(H2,10,12)(H2,11,13)
InChIKey
XYVDBMJJKIAKIK-UHFFFAOYSA-N
Compound name
2-(carbamoyloxymethyl)hexyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

218.12666 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.133936 151.3
[M+Na]+ 241.115878 155.3
[M-H]- 217.119384 150.0
[M+NH4]+ 236.160483 168.3
[M+K]+ 257.089818 155.8
[M+H-H2O]+ 201.123920 144.8
[M+HCOO]- 263.124861 173.2
[M+CH3COO]- 277.140511 192.5
[M+Na-2H]- 239.101326 151.3
[M]+ 218.12611142 152.2
[M]- 218.12720858 152.2
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

patents stripe