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

6
Patents

237.02734 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.03462 145.1
[M+Na]+ 260.01656 152.1
[M-H]- 236.02006 147.8
[M+NH4]+ 255.06116 160.9
[M+K]+ 275.99050 146.7
[M+H-H2O]+ 220.02460 143.7
[M+HCOO]- 282.02554 168.4
[M+CH3COO]- 296.04119 182.0
[M+Na-2H]- 258.00201 150.0
[M]+ 237.02679 145.3
[M]- 237.02789 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