CID 212917

Isopentylcarbamic acid 2-(hydroxymethyl)-2-methylpentyl ester carbamate (ester)

Structural Information

Molecular Formula
C14H28N2O4
SMILES
CCCC(C)(CNC(=O)O)COC(=O)NCCC(C)C
InChI
InChI=1S/C14H28N2O4/c1-5-7-14(4,9-16-12(17)18)10-20-13(19)15-8-6-11(2)3/h11,16H,5-10H2,1-4H3,(H,15,19)(H,17,18)
InChIKey
QVGQWKMIRWZMAD-UHFFFAOYSA-N
Compound name
[2-methyl-2-(3-methylbutylcarbamoyloxymethyl)pentyl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.2049 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.21218 173.1
[M+Na]+ 311.19412 175.1
[M-H]- 287.19762 170.9
[M+NH4]+ 306.23872 187.4
[M+K]+ 327.16806 174.8
[M+H-H2O]+ 271.20216 166.8
[M+HCOO]- 333.20310 191.7
[M+CH3COO]- 347.21875 205.8
[M+Na-2H]- 309.17957 173.2
[M]+ 288.20435 175.5
[M]- 288.20545 175.5
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.