CID 24131

2-(2,4-dinitrophenoxy)benzoic acid

Structural Information

Molecular Formula
C13H8N2O7
SMILES
C1=CC=C(C(=C1)C(=O)O)OC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C13H8N2O7/c16-13(17)9-3-1-2-4-11(9)22-12-6-5-8(14(18)19)7-10(12)15(20)21/h1-7H,(H,16,17)
InChIKey
GXWBOXHJWIENMO-UHFFFAOYSA-N
Compound name
2-(2,4-dinitrophenoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

304.03314 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.040416 163.6
[M+Na]+ 327.022358 168.4
[M-H]- 303.025864 169.1
[M+NH4]+ 322.066963 174.8
[M+K]+ 342.996298 158.3
[M+H-H2O]+ 287.030400 164.3
[M+HCOO]- 349.031341 187.4
[M+CH3COO]- 363.046991 189.5
[M+Na-2H]- 325.007806 171.0
[M]+ 304.03259142 161.4
[M]- 304.03368858 161.4
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