CID 68968511

3,5-bis(difluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C9H6F4O4
SMILES
C1=C(C=C(C=C1OC(F)F)OC(F)F)C(=O)O
InChI
InChI=1S/C9H6F4O4/c10-8(11)16-5-1-4(7(14)15)2-6(3-5)17-9(12)13/h1-3,8-9H,(H,14,15)
InChIKey
JLSSNDJBOJLEOV-UHFFFAOYSA-N
Compound name
3,5-bis(difluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

254.02022 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.02750 145.3
[M+Na]+ 277.00944 153.5
[M-H]- 253.01294 142.7
[M+NH4]+ 272.05404 161.3
[M+K]+ 292.98338 152.0
[M+H-H2O]+ 237.01748 136.0
[M+HCOO]- 299.01842 162.1
[M+CH3COO]- 313.03407 192.1
[M+Na-2H]- 274.99489 145.6
[M]+ 254.01967 142.5
[M]- 254.02077 142.5
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