CID 165944668

3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethylbenzoic acid

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CCC1=C(C=C(C=C1)C(=O)O)N2CCC(=O)NC2=O
InChI
InChI=1S/C13H14N2O4/c1-2-8-3-4-9(12(17)18)7-10(8)15-6-5-11(16)14-13(15)19/h3-4,7H,2,5-6H2,1H3,(H,17,18)(H,14,16,19)
InChIKey
YSKUYJILWXYRPV-UHFFFAOYSA-N
Compound name
3-(2,4-dioxo-1,3-diazinan-1-yl)-4-ethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

262.09537 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.102646 158.4
[M+Na]+ 285.084588 165.4
[M-H]- 261.088094 159.7
[M+NH4]+ 280.129193 170.8
[M+K]+ 301.058528 161.4
[M+H-H2O]+ 245.092630 150.4
[M+HCOO]- 307.093571 173.4
[M+CH3COO]- 321.109221 192.2
[M+Na-2H]- 283.070036 159.2
[M]+ 262.09482142 154.8
[M]- 262.09591858 154.8
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

patents stripe