CID 25803

Febarbamate

Structural Information

Molecular Formula
C20H27N3O6
SMILES
CCCCOCC(CN1C(=O)C(C(=O)NC1=O)(CC)C2=CC=CC=C2)OC(=O)N
InChI
InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)
InChIKey
QHZQILHUJDRDAI-UHFFFAOYSA-N
Compound name
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

10
References

8932
Patents

405.18997 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.197246 194.5
[M+Na]+ 428.179188 198.5
[M-H]- 404.182694 195.7
[M+NH4]+ 423.223793 202.9
[M+K]+ 444.153128 195.6
[M+H-H2O]+ 388.187230 185.5
[M+HCOO]- 450.188171 208.7
[M+CH3COO]- 464.203821 223.8
[M+Na-2H]- 426.164636 192.7
[M]+ 405.18942142 195.4
[M]- 405.19051858 195.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe