CID 388770

Nsc683848

Structural Information

Molecular Formula
C15H15NO5
SMILES
CCOC(=O)CNC1=C(C(=O)C1=O)OCC2=CC=CC=C2
InChI
InChI=1S/C15H15NO5/c1-2-20-11(17)8-16-12-13(18)14(19)15(12)21-9-10-6-4-3-5-7-10/h3-7,16H,2,8-9H2,1H3
InChIKey
IMLCIEMEHDKGFI-UHFFFAOYSA-N
Compound name
ethyl 2-[(3,4-dioxo-2-phenylmethoxycyclobuten-1-yl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.09503 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.10231 161.7
[M+Na]+ 312.08425 168.1
[M-H]- 288.08775 168.6
[M+NH4]+ 307.12885 170.4
[M+K]+ 328.05819 169.4
[M+H-H2O]+ 272.09229 148.1
[M+HCOO]- 334.09323 186.4
[M+CH3COO]- 348.10888 206.1
[M+Na-2H]- 310.06970 164.9
[M]+ 289.09448 176.5
[M]- 289.09558 176.5
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

No patent data available for this compound.