CID 2810098

4-nitro-2-(3-nitrophenoxy)benzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
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

literature stripe

Patent stripe

patents stripe