CID 89872

22871-55-2

Structural Information

Molecular Formula
C10H9NO6
SMILES
CCOC(=O)C1=CC(=CC(=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C10H9NO6/c1-2-17-10(14)7-3-6(9(12)13)4-8(5-7)11(15)16/h3-5H,2H2,1H3,(H,12,13)
InChIKey
HOYHBDFTELAGGG-UHFFFAOYSA-N
Compound name
3-ethoxycarbonyl-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

113
Patents

239.04298 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.050256 146.6
[M+Na]+ 262.032198 153.4
[M-H]- 238.035704 149.4
[M+NH4]+ 257.076803 162.6
[M+K]+ 278.006138 148.6
[M+H-H2O]+ 222.040240 145.2
[M+HCOO]- 284.041181 169.7
[M+CH3COO]- 298.056831 182.3
[M+Na-2H]- 260.017646 151.4
[M]+ 239.04243142 147.5
[M]- 239.04352858 147.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe