CID 2132333

4-formylphenyl 3-nitrobenzoate

Structural Information

Molecular Formula
C14H9NO5
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC2=CC=C(C=C2)C=O
InChI
InChI=1S/C14H9NO5/c16-9-10-4-6-13(7-5-10)20-14(17)11-2-1-3-12(8-11)15(18)19/h1-9H
InChIKey
LHPZKPAQBMCACL-UHFFFAOYSA-N
Compound name
(4-formylphenyl) 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

271.04807 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.05535 157.4
[M+Na]+ 294.03729 164.2
[M-H]- 270.04079 164.5
[M+NH4]+ 289.08189 172.3
[M+K]+ 310.01123 157.8
[M+H-H2O]+ 254.04533 154.1
[M+HCOO]- 316.04627 182.8
[M+CH3COO]- 330.06192 190.2
[M+Na-2H]- 292.02274 164.0
[M]+ 271.04752 158.1
[M]- 271.04862 158.1
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