CID 592642

Mono-4-nitrobenzyl malonate

Structural Information

Molecular Formula
C10H9NO6
SMILES
C1=CC(=CC=C1COC(=O)CC(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO6/c12-9(13)5-10(14)17-6-7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,12,13)
InChIKey
RIGFMUNSTCPGNP-UHFFFAOYSA-N
Compound name
3-[(4-nitrophenyl)methoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

239.04298 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.050256 147.5
[M+Na]+ 262.032198 153.4
[M-H]- 238.035704 149.9
[M+NH4]+ 257.076803 163.1
[M+K]+ 278.006138 148.6
[M+H-H2O]+ 222.040240 145.8
[M+HCOO]- 284.041181 170.7
[M+CH3COO]- 298.056831 181.1
[M+Na-2H]- 260.017646 152.9
[M]+ 239.04243142 148.0
[M]- 239.04352858 148.0
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