CID 117508

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

Structural Information

Molecular Formula
C10H20N2O4
SMILES
CCCCCC(COC(=O)N)COC(=O)N
InChI
InChI=1S/C10H20N2O4/c1-2-3-4-5-8(6-15-9(11)13)7-16-10(12)14/h8H,2-7H2,1H3,(H2,11,13)(H2,12,14)
InChIKey
JFBCNQQUKQOJPP-UHFFFAOYSA-N
Compound name
2-(carbamoyloxymethyl)heptyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.1423 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.149576 155.9
[M+Na]+ 255.131518 159.5
[M-H]- 231.135024 154.4
[M+NH4]+ 250.176123 172.3
[M+K]+ 271.105458 159.7
[M+H-H2O]+ 215.139560 149.2
[M+HCOO]- 277.140501 177.5
[M+CH3COO]- 291.156151 195.5
[M+Na-2H]- 253.116966 155.3
[M]+ 232.14175142 157.1
[M]- 232.14284858 157.1
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.