CID 213064

1,3-propanediol, 2,2-diethyl-, monocarbanilate

Structural Information

Molecular Formula
C14H21NO3
SMILES
CCC(CC)(CO)COC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C14H21NO3/c1-3-14(4-2,10-16)11-18-13(17)15-12-8-6-5-7-9-12/h5-9,16H,3-4,10-11H2,1-2H3,(H,15,17)
InChIKey
DDIKSWFSVQZAAC-UHFFFAOYSA-N
Compound name
[2-ethyl-2-(hydroxymethyl)butyl] N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.15215 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15943 160.4
[M+Na]+ 274.14137 164.8
[M-H]- 250.14487 161.9
[M+NH4]+ 269.18597 176.5
[M+K]+ 290.11531 162.6
[M+H-H2O]+ 234.14941 153.9
[M+HCOO]- 296.15035 181.1
[M+CH3COO]- 310.16600 193.8
[M+Na-2H]- 272.12682 165.2
[M]+ 251.15160 161.8
[M]- 251.15270 161.8
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.