CID 213069

1,3-propanediol, 2-butyl-2-ethyl-, carbamate carbanilate (ester)

Structural Information

Molecular Formula
C17H26N2O4
SMILES
CCCCC(CC)(COC(=O)N)COC(=O)NC1=CC=CC=C1
InChI
InChI=1S/C17H26N2O4/c1-3-5-11-17(4-2,12-22-15(18)20)13-23-16(21)19-14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H2,18,20)(H,19,21)
InChIKey
OGJSHGYBRDXAFV-UHFFFAOYSA-N
Compound name
[2-(carbamoyloxymethyl)-2-ethylhexyl] N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.18927 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.196546 179.2
[M+Na]+ 345.178488 181.7
[M-H]- 321.181994 181.1
[M+NH4]+ 340.223093 192.2
[M+K]+ 361.152428 180.1
[M+H-H2O]+ 305.186530 171.3
[M+HCOO]- 367.187471 200.3
[M+CH3COO]- 381.203121 211.3
[M+Na-2H]- 343.163936 181.3
[M]+ 322.18872142 181.8
[M]- 322.18981858 181.8
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.