CID 781233

2-chlorophenyl 3-nitrobenzoate

Structural Information

Molecular Formula
C13H8ClNO4
SMILES
C1=CC=C(C(=C1)OC(=O)C2=CC(=CC=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C13H8ClNO4/c14-11-6-1-2-7-12(11)19-13(16)9-4-3-5-10(8-9)15(17)18/h1-8H
InChIKey
OQZVXVPRIGQLKS-UHFFFAOYSA-N
Compound name
(2-chlorophenyl) 3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.0142 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.02148 157.8
[M+Na]+ 300.00342 165.3
[M-H]- 276.00692 164.6
[M+NH4]+ 295.04802 173.4
[M+K]+ 315.97736 157.6
[M+H-H2O]+ 260.01146 155.8
[M+HCOO]- 322.01240 178.5
[M+CH3COO]- 336.02805 189.8
[M+Na-2H]- 297.98887 164.0
[M]+ 277.01365 159.8
[M]- 277.01475 159.8
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.