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
2
Annotation Hits

0
References

234
Patents

204.11101 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.118286 147.6
[M+Na]+ 227.100228 151.7
[M-H]- 203.103734 146.7
[M+NH4]+ 222.144833 165.1
[M+K]+ 243.074168 153.5
[M+H-H2O]+ 187.108270 141.6
[M+HCOO]- 249.109211 167.9
[M+CH3COO]- 263.124861 191.5
[M+Na-2H]- 225.085676 145.5
[M]+ 204.11046142 146.8
[M]- 204.11155858 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

patents stripe