CID 21072412

376592-58-4

Structural Information

Molecular Formula
C13H8ClNO5
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=C(C(=CC(=C2)Cl)[N+](=O)[O-])O
InChI
InChI=1S/C13H8ClNO5/c14-9-5-10(12(16)11(6-9)15(19)20)7-2-1-3-8(4-7)13(17)18/h1-6,16H,(H,17,18)
InChIKey
PGNTVCRTPYDGRN-UHFFFAOYSA-N
Compound name
3-(5-chloro-2-hydroxy-3-nitrophenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

293.0091 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.01638 158.9
[M+Na]+ 315.99832 173.9
[M+NH4]+ 311.04292 165.9
[M+K]+ 331.97226 170.8
[M-H]- 292.00182 162.7
[M+Na-2H]- 313.98377 165.8
[M]+ 293.00855 162.2
[M]- 293.00965 162.2
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