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

21
Patents

237.02734 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.034616 145.7
[M+Na]+ 260.016558 151.2
[M-H]- 236.020064 146.7
[M+NH4]+ 255.061163 160.4
[M+K]+ 275.990498 145.4
[M+H-H2O]+ 220.024600 144.4
[M+HCOO]- 282.025541 166.5
[M+CH3COO]- 296.041191 178.4
[M+Na-2H]- 258.002006 149.4
[M]+ 237.02679142 142.9
[M]- 237.02788858 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

patents stripe