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

26
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 141.7
[M+Na]+ 248.01656 149.0
[M-H]- 224.02006 144.6
[M+NH4]+ 243.06116 158.2
[M+K]+ 263.99050 144.4
[M+H-H2O]+ 208.02460 140.5
[M+HCOO]- 270.02554 165.2
[M+CH3COO]- 284.04119 179.3
[M+Na-2H]- 246.00201 147.1
[M]+ 225.02679 142.2
[M]- 225.02789 142.2
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