CID 66562

2-(4-chloro-3-nitrobenzoyl)benzoic acid

Structural Information

Molecular Formula
C14H8ClNO5
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H8ClNO5/c15-11-6-5-8(7-12(11)16(20)21)13(17)9-3-1-2-4-10(9)14(18)19/h1-7H,(H,18,19)
InChIKey
RITAQDHCJBLSSL-UHFFFAOYSA-N
Compound name
2-(4-chloro-3-nitrobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

115
Patents

305.0091 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.01638 162.3
[M+Na]+ 327.99832 169.6
[M-H]- 304.00182 168.0
[M+NH4]+ 323.04292 176.0
[M+K]+ 343.97226 161.4
[M+H-H2O]+ 288.00636 160.7
[M+HCOO]- 350.00730 180.6
[M+CH3COO]- 364.02295 193.9
[M+Na-2H]- 325.98377 166.2
[M]+ 305.00855 163.4
[M]- 305.00965 163.4
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