CID 216570

37431-54-2

Structural Information

Molecular Formula
C15H15N3O7
SMILES
CCC(=O)OC1(C(=O)NC(=O)NC1=O)C(C)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C15H15N3O7/c1-3-11(19)25-15(12(20)16-14(22)17-13(15)21)8(2)9-4-6-10(7-5-9)18(23)24/h4-8H,3H2,1-2H3,(H2,16,17,20,21,22)
InChIKey
MYCZXPNRUULRDV-UHFFFAOYSA-N
Compound name
[5-[1-(4-nitrophenyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.091 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.09828 173.3
[M+Na]+ 372.08022 178.2
[M-H]- 348.08372 174.7
[M+NH4]+ 367.12482 182.8
[M+K]+ 388.05416 171.4
[M+H-H2O]+ 332.08826 170.3
[M+HCOO]- 394.08920 188.1
[M+CH3COO]- 408.10485 200.2
[M+Na-2H]- 370.06567 176.5
[M]+ 349.09045 169.4
[M]- 349.09155 169.4
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

patents stripe