CID 165944668

2703771-65-5

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

0
Patents

262.09537 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 158.4
[M+Na]+ 285.08459 165.4
[M-H]- 261.08809 159.7
[M+NH4]+ 280.12919 170.8
[M+K]+ 301.05853 161.4
[M+H-H2O]+ 245.09263 150.4
[M+HCOO]- 307.09357 173.4
[M+CH3COO]- 321.10922 192.2
[M+Na-2H]- 283.07004 159.2
[M]+ 262.09482 154.8
[M]- 262.09592 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

No patent data available for this compound.