CID 59732116

612506-99-7

Structural Information

Molecular Formula
C14H16N2O4
SMILES
COC(=O)C[C@H]1C(=O)N(CC(=O)N1)CC2=CC=CC=C2
InChI
InChI=1S/C14H16N2O4/c1-20-13(18)7-11-14(19)16(9-12(17)15-11)8-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,17)/t11-/m0/s1
InChIKey
IVPUKGTXTIVOMB-NSHDSACASA-N
Compound name
methyl 2-[(2S)-4-benzyl-3,6-dioxopiperazin-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

276.111 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.118276 162.5
[M+Na]+ 299.100218 168.6
[M-H]- 275.103724 164.6
[M+NH4]+ 294.144823 174.8
[M+K]+ 315.074158 165.2
[M+H-H2O]+ 259.108260 153.7
[M+HCOO]- 321.109201 178.7
[M+CH3COO]- 335.124851 195.6
[M+Na-2H]- 297.085666 163.9
[M]+ 276.11045142 160.5
[M]- 276.11154858 160.5
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