CID 367953

Nsc638158

Structural Information

Molecular Formula
C10H7NO6
SMILES
C1=CC(=CC=C1C=C(C(=O)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H7NO6/c12-9(13)8(10(14)15)5-6-1-3-7(4-2-6)11(16)17/h1-5H,(H,12,13)(H,14,15)
InChIKey
MLBHMFODFBLWRF-UHFFFAOYSA-N
Compound name
2-[(4-nitrophenyl)methylidene]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

237.02734 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.03462 145.7
[M+Na]+ 260.01656 151.2
[M-H]- 236.02006 146.7
[M+NH4]+ 255.06116 160.4
[M+K]+ 275.99050 145.4
[M+H-H2O]+ 220.02460 144.4
[M+HCOO]- 282.02554 166.5
[M+CH3COO]- 296.04119 178.4
[M+Na-2H]- 258.00201 149.4
[M]+ 237.02679 142.9
[M]- 237.02789 142.9
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

No patent data available for this compound.