CID 3047822

Pentabamate

Structural Information

Molecular Formula
C8H16N2O4
SMILES
CC(C(C)OC(=O)N)C(C)OC(=O)N
InChI
InChI=1S/C8H16N2O4/c1-4(5(2)13-7(9)11)6(3)14-8(10)12/h4-6H,1-3H3,(H2,9,11)(H2,10,12)
InChIKey
XAIVVICFVUFHEP-UHFFFAOYSA-N
Compound name
(4-carbamoyloxy-3-methylpentan-2-yl) carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

230
Patents

204.11101 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.11829 147.6
[M+Na]+ 227.10023 151.7
[M-H]- 203.10373 146.7
[M+NH4]+ 222.14483 165.1
[M+K]+ 243.07417 153.5
[M+H-H2O]+ 187.10827 141.6
[M+HCOO]- 249.10921 167.9
[M+CH3COO]- 263.12486 191.5
[M+Na-2H]- 225.08568 145.5
[M]+ 204.11046 146.8
[M]- 204.11156 146.8
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.