CID 22504043

3-(benzyloxy)-4-nitrobenzenecarboxylic acid

Structural Information

Molecular Formula
C14H11NO5
SMILES
C1=CC=C(C=C1)COC2=C(C=CC(=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO5/c16-14(17)11-6-7-12(15(18)19)13(8-11)20-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,16,17)
InChIKey
YNHGQAXYDLCNSS-UHFFFAOYSA-N
Compound name
4-nitro-3-phenylmethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

273.06372 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.070996 158.1
[M+Na]+ 296.052938 164.0
[M-H]- 272.056444 163.6
[M+NH4]+ 291.097543 172.1
[M+K]+ 312.026878 157.3
[M+H-H2O]+ 256.060980 154.9
[M+HCOO]- 318.061921 181.7
[M+CH3COO]- 332.077571 189.1
[M+Na-2H]- 294.038386 164.2
[M]+ 273.06317142 157.7
[M]- 273.06426858 157.7
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