CID 12350518

3-(methoxycarbonyl)-4-nitrobenzoic acid

Structural Information

Molecular Formula
C9H7NO6
SMILES
COC(=O)C1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO6/c1-16-9(13)6-4-5(8(11)12)2-3-7(6)10(14)15/h2-4H,1H3,(H,11,12)
InChIKey
KRACQAXEQJJYLE-UHFFFAOYSA-N
Compound name
3-methoxycarbonyl-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

225.02734 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.03462 142.9
[M+Na]+ 248.01656 154.1
[M+NH4]+ 243.06116 148.4
[M+K]+ 263.99050 153.9
[M-H]- 224.02006 143.3
[M+Na-2H]- 246.00201 146.7
[M]+ 225.02679 144.1
[M]- 225.02789 144.1
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