CID 43137735

4-(difluoromethoxy)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C8H5F2NO5
SMILES
C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])OC(F)F
InChI
InChI=1S/C8H5F2NO5/c9-8(10)16-6-2-1-4(7(12)13)3-5(6)11(14)15/h1-3,8H,(H,12,13)
InChIKey
FVBVFSSLGYGGJX-UHFFFAOYSA-N
Compound name
4-(difluoromethoxy)-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

233.01358 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.020856 139.8
[M+Na]+ 256.002798 147.4
[M-H]- 232.006304 140.0
[M+NH4]+ 251.047403 156.0
[M+K]+ 271.976738 142.2
[M+H-H2O]+ 216.010840 137.0
[M+HCOO]- 278.011781 161.2
[M+CH3COO]- 292.027431 181.3
[M+Na-2H]- 253.988246 144.4
[M]+ 233.01303142 137.1
[M]- 233.01412858 137.1
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