CID 21116223

17451-67-1

Structural Information

Molecular Formula
C19H16N2O6
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H16N2O6/c1-2-27-19(24)16(11-12-7-9-13(10-8-12)21(25)26)20-17(22)14-5-3-4-6-15(14)18(20)23/h3-10,16H,2,11H2,1H3/t16-/m0/s1
InChIKey
RVEIAMZETABDBE-INIZCTEOSA-N
Compound name
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.10083 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.108106 183.9
[M+Na]+ 391.090048 189.4
[M-H]- 367.093554 190.3
[M+NH4]+ 386.134653 196.1
[M+K]+ 407.063988 182.3
[M+H-H2O]+ 351.098090 180.0
[M+HCOO]- 413.099031 204.3
[M+CH3COO]- 427.114681 210.1
[M+Na-2H]- 389.075496 186.1
[M]+ 368.10028142 185.4
[M]- 368.10137858 185.4
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

No patent data available for this compound.