CID 458075

2-(4-chloro-3,5-dinitro-benzoyl)benzoic acid

Structural Information

Molecular Formula
C14H7ClN2O7
SMILES
C1=CC=C(C(=C1)C(=O)C2=CC(=C(C(=C2)[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H7ClN2O7/c15-12-10(16(21)22)5-7(6-11(12)17(23)24)13(18)8-3-1-2-4-9(8)14(19)20/h1-6H,(H,19,20)
InChIKey
JSKVOPZGCMDFDJ-UHFFFAOYSA-N
Compound name
2-(4-chloro-3,5-dinitrobenzoyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.99417 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.00145 173.3
[M+Na]+ 372.98339 178.6
[M-H]- 348.98689 178.6
[M+NH4]+ 368.02799 183.5
[M+K]+ 388.95733 167.3
[M+H-H2O]+ 332.99143 175.6
[M+HCOO]- 394.99237 191.6
[M+CH3COO]- 409.00802 196.8
[M+Na-2H]- 370.96884 177.9
[M]+ 349.99362 172.9
[M]- 349.99472 172.9
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

No patent data available for this compound.