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

13
Patents

233.01358 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.02086 139.8
[M+Na]+ 256.00280 147.4
[M-H]- 232.00630 140.0
[M+NH4]+ 251.04740 156.0
[M+K]+ 271.97674 142.2
[M+H-H2O]+ 216.01084 137.0
[M+HCOO]- 278.01178 161.2
[M+CH3COO]- 292.02743 181.3
[M+Na-2H]- 253.98825 144.4
[M]+ 233.01303 137.1
[M]- 233.01413 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