CID 4763784

2-(4-formyl-2-nitrophenoxy)acetic acid

Structural Information

Molecular Formula
C9H7NO6
SMILES
C1=CC(=C(C=C1C=O)[N+](=O)[O-])OCC(=O)O
InChI
InChI=1S/C9H7NO6/c11-4-6-1-2-8(16-5-9(12)13)7(3-6)10(14)15/h1-4H,5H2,(H,12,13)
InChIKey
TXWVISSJNXSOQX-UHFFFAOYSA-N
Compound name
2-(4-formyl-2-nitrophenoxy)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

225.02734 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 142.2
[M+Na]+ 248.01656 149.6
[M-H]- 224.02006 145.0
[M+NH4]+ 243.06116 158.6
[M+K]+ 263.99050 144.4
[M+H-H2O]+ 208.02460 140.7
[M+HCOO]- 270.02554 166.6
[M+CH3COO]- 284.04119 179.2
[M+Na-2H]- 246.00201 148.7
[M]+ 225.02679 143.4
[M]- 225.02789 143.4
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