CID 46491

64038-13-7

Structural Information

Molecular Formula
C17H21N3O6
SMILES
CCC1(C(=O)NC(=O)N(C1=O)CC(COC)OC(=O)N)C2=CC=CC=C2
InChI
InChI=1S/C17H21N3O6/c1-3-17(11-7-5-4-6-8-11)13(21)19-16(24)20(14(17)22)9-12(10-25-2)26-15(18)23/h4-8,12H,3,9-10H2,1-2H3,(H2,18,23)(H,19,21,24)
InChIKey
MQQPFLVCCBPWTI-UHFFFAOYSA-N
Compound name
[1-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)-3-methoxypropan-2-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.14304 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15032 181.8
[M+Na]+ 386.13226 187.2
[M-H]- 362.13576 183.6
[M+NH4]+ 381.17686 191.9
[M+K]+ 402.10620 184.8
[M+H-H2O]+ 346.14030 173.4
[M+HCOO]- 408.14124 197.0
[M+CH3COO]- 422.15689 215.0
[M+Na-2H]- 384.11771 181.4
[M]+ 363.14249 181.7
[M]- 363.14359 181.7
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.