CID 682488

Schembl8411264

Structural Information

Molecular Formula
C14H14N2O4
SMILES
CC(=O)N1CC(=O)NC(=CC2=CC=C(C=C2)OC)C1=O
InChI
InChI=1S/C14H14N2O4/c1-9(17)16-8-13(18)15-12(14(16)19)7-10-3-5-11(20-2)6-4-10/h3-7H,8H2,1-2H3,(H,15,18)
InChIKey
DHTWSXQNUMZDAD-UHFFFAOYSA-N
Compound name
1-acetyl-3-[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

274.09537 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.102646 161.2
[M+Na]+ 297.084588 168.7
[M-H]- 273.088094 163.8
[M+NH4]+ 292.129193 173.9
[M+K]+ 313.058528 164.7
[M+H-H2O]+ 257.092630 152.9
[M+HCOO]- 319.093571 177.7
[M+CH3COO]- 333.109221 195.5
[M+Na-2H]- 295.070036 162.0
[M]+ 274.09482142 158.9
[M]- 274.09591858 158.9
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