CID 212911

2-propynylcarbamic acid 2-(hydroxymethyl)-3-methylhexyl ester carbamate (ester)

Structural Information

Molecular Formula
C13H22N2O4
SMILES
CCCC(C)C(CNC(=O)O)COC(=O)NCC#C
InChI
InChI=1S/C13H22N2O4/c1-4-6-10(3)11(8-15-12(16)17)9-19-13(18)14-7-5-2/h2,10-11,15H,4,6-9H2,1,3H3,(H,14,18)(H,16,17)
InChIKey
NRCAWZFRHVDGMR-UHFFFAOYSA-N
Compound name
[3-methyl-2-(prop-2-ynylcarbamoyloxymethyl)hexyl]carbamic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.15796 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16524 166.4
[M+Na]+ 293.14718 170.7
[M-H]- 269.15068 163.7
[M+NH4]+ 288.19178 179.4
[M+K]+ 309.12112 170.0
[M+H-H2O]+ 253.15522 153.9
[M+HCOO]- 315.15616 180.5
[M+CH3COO]- 329.17181 207.7
[M+Na-2H]- 291.13263 164.4
[M]+ 270.15741 162.0
[M]- 270.15851 162.0
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.