CID 117497

1,3-propanediol, 2-propyl-, dicarbamate

Structural Information

Molecular Formula
C8H16N2O4
SMILES
CCCC(COC(=O)N)COC(=O)N
InChI
InChI=1S/C8H16N2O4/c1-2-3-6(4-13-7(9)11)5-14-8(10)12/h6H,2-5H2,1H3,(H2,9,11)(H2,10,12)
InChIKey
SDQUZFKATDFLLP-UHFFFAOYSA-N
Compound name
2-(carbamoyloxymethyl)pentyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

204.11101 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.11829 146.7
[M+Na]+ 227.10023 151.2
[M-H]- 203.10373 145.6
[M+NH4]+ 222.14483 164.3
[M+K]+ 243.07417 151.9
[M+H-H2O]+ 187.10827 140.4
[M+HCOO]- 249.10921 169.0
[M+CH3COO]- 263.12486 189.4
[M+Na-2H]- 225.08568 147.2
[M]+ 204.11046 147.2
[M]- 204.11156 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

patents stripe