CID 230840

1,6-hexanediol dicarbamate

Structural Information

Molecular Formula
C8H16N2O4
SMILES
C(CCCOC(=O)N)CCOC(=O)N
InChI
InChI=1S/C8H16N2O4/c9-7(11)13-5-3-1-2-4-6-14-8(10)12/h1-6H2,(H2,9,11)(H2,10,12)
InChIKey
JNWPFPFXZSAHGD-UHFFFAOYSA-N
Compound name
6-carbamoyloxyhexyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

563
Patents

204.11101 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.118286 145.9
[M+Na]+ 227.100228 150.5
[M-H]- 203.103734 144.7
[M+NH4]+ 222.144833 163.5
[M+K]+ 243.074168 150.7
[M+H-H2O]+ 187.108270 139.5
[M+HCOO]- 249.109211 169.1
[M+CH3COO]- 263.124861 188.5
[M+Na-2H]- 225.085676 147.7
[M]+ 204.11046142 147.0
[M]- 204.11155858 147.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe