CID 458965

4-amoxy-3-nitrobenzoic acid

Structural Information

Molecular Formula
C12H15NO5
SMILES
CCCCCOC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C12H15NO5/c1-2-3-4-7-18-11-6-5-9(12(14)15)8-10(11)13(16)17/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKey
WLKXATGHJAXUBU-UHFFFAOYSA-N
Compound name
3-nitro-4-pentoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

253.09502 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10230 155.3
[M+Na]+ 276.08424 161.3
[M-H]- 252.08774 157.6
[M+NH4]+ 271.12884 170.9
[M+K]+ 292.05818 155.5
[M+H-H2O]+ 236.09228 153.5
[M+HCOO]- 298.09322 178.3
[M+CH3COO]- 312.10887 187.2
[M+Na-2H]- 274.06969 160.0
[M]+ 253.09447 156.9
[M]- 253.09557 156.9
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

No patent data available for this compound.