CID 50623

6-benzoyl-3-chloro-2-nitrobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

305.0091 Da
Monoisotopic Mass

3.2
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

No literature data available for this compound.

Patent stripe

patents stripe