CID 95884

4-nitro-benzoic acid phenyl ester

Structural Information

Molecular Formula
C13H9NO4
SMILES
C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H9NO4/c15-13(18-12-4-2-1-3-5-12)10-6-8-11(9-7-10)14(16)17/h1-9H
InChIKey
LUSSRKMAXZEBEC-UHFFFAOYSA-N
Compound name
phenyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

344
Patents

243.05316 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06044 151.1
[M+Na]+ 266.04238 157.3
[M-H]- 242.04588 157.9
[M+NH4]+ 261.08698 167.0
[M+K]+ 282.01632 151.0
[M+H-H2O]+ 226.05042 148.0
[M+HCOO]- 288.05136 176.4
[M+CH3COO]- 302.06701 184.9
[M+Na-2H]- 264.02783 158.6
[M]+ 243.05261 150.4
[M]- 243.05371 150.4
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