CID 14994660

Methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

Structural Information

Molecular Formula
C15H10ClNO5
SMILES
COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H10ClNO5/c1-22-15(19)11-5-3-2-4-10(11)14(18)9-6-7-12(16)13(8-9)17(20)21/h2-8H,1H3
InChIKey
YHDJIHYJPQZDFP-UHFFFAOYSA-N
Compound name
methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

319.02475 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.03203 167.6
[M+Na]+ 342.01397 175.0
[M-H]- 318.01747 174.6
[M+NH4]+ 337.05857 181.6
[M+K]+ 357.98791 167.5
[M+H-H2O]+ 302.02201 165.5
[M+HCOO]- 364.02295 187.1
[M+CH3COO]- 378.03860 198.8
[M+Na-2H]- 339.99942 171.4
[M]+ 319.02420 170.9
[M]- 319.02530 170.9
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