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

209
Patents

239.04298 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.05026 147.5
[M+Na]+ 262.03220 153.4
[M-H]- 238.03570 149.9
[M+NH4]+ 257.07680 163.1
[M+K]+ 278.00614 148.6
[M+H-H2O]+ 222.04024 145.8
[M+HCOO]- 284.04118 170.7
[M+CH3COO]- 298.05683 181.1
[M+Na-2H]- 260.01765 152.9
[M]+ 239.04243 148.0
[M]- 239.04353 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