CID 2736541

2-(4-hydroxycarbonyl-2-nitrophenyl)malondialdehyde

Structural Information

Molecular Formula
C10H7NO6
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C(C=O)C=O
InChI
InChI=1S/C10H7NO6/c12-4-7(5-13)8-2-1-6(10(14)15)3-9(8)11(16)17/h1-5,7H,(H,14,15)
InChIKey
VFPWGRRTVZRIRQ-UHFFFAOYSA-N
Compound name
4-(1,3-dioxopropan-2-yl)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

237.02734 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.034616 145.1
[M+Na]+ 260.016558 152.1
[M-H]- 236.020064 147.8
[M+NH4]+ 255.061163 160.9
[M+K]+ 275.990498 146.7
[M+H-H2O]+ 220.024600 143.7
[M+HCOO]- 282.025541 168.4
[M+CH3COO]- 296.041191 182.0
[M+Na-2H]- 258.002006 150.0
[M]+ 237.02679142 145.3
[M]- 237.02788858 145.3
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