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 158.7
[M+Na]+ 315.99832 166.9
[M-H]- 292.00182 163.5
[M+NH4]+ 311.04292 172.7
[M+K]+ 331.97226 158.2
[M+H-H2O]+ 276.00636 157.6
[M+HCOO]- 338.00730 176.7
[M+CH3COO]- 352.02295 189.7
[M+Na-2H]- 313.98377 163.2
[M]+ 293.00855 159.4
[M]- 293.00965 159.4
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