CID 41743

4-chloro-3-nitrobenzophenone

Structural Information

Molecular Formula
C13H8ClNO3
SMILES
C1=CC=C(C=C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H8ClNO3/c14-11-7-6-10(8-12(11)15(17)18)13(16)9-4-2-1-3-5-9/h1-8H
InChIKey
YBDBYPQFIMSFJW-UHFFFAOYSA-N
Compound name
(4-chloro-3-nitrophenyl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

355
Patents

261.01926 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02654 154.6
[M+Na]+ 284.00848 162.3
[M-H]- 260.01198 161.3
[M+NH4]+ 279.05308 170.9
[M+K]+ 299.98242 153.8
[M+H-H2O]+ 244.01652 152.8
[M+HCOO]- 306.01746 175.1
[M+CH3COO]- 320.03311 188.4
[M+Na-2H]- 281.99393 160.7
[M]+ 261.01871 155.3
[M]- 261.01981 155.3
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