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

49
Patents

273.06372 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.07100 158.1
[M+Na]+ 296.05294 164.0
[M-H]- 272.05644 163.6
[M+NH4]+ 291.09754 172.1
[M+K]+ 312.02688 157.3
[M+H-H2O]+ 256.06098 154.9
[M+HCOO]- 318.06192 181.7
[M+CH3COO]- 332.07757 189.1
[M+Na-2H]- 294.03839 164.2
[M]+ 273.06317 157.7
[M]- 273.06427 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