CID 28791524

3-[2-(difluoromethoxy)phenyl]but-2-enoic acid

Structural Information

Molecular Formula
C11H10F2O3
SMILES
C/C(=C\C(=O)O)/C1=CC=CC=C1OC(F)F
InChI
InChI=1S/C11H10F2O3/c1-7(6-10(14)15)8-4-2-3-5-9(8)16-11(12)13/h2-6,11H,1H3,(H,14,15)/b7-6+
InChIKey
NMUQGDKBFFHJPK-VOTSOKGWSA-N
Compound name
(E)-3-[2-(difluoromethoxy)phenyl]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.0598 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.067076 146.0
[M+Na]+ 251.049018 152.9
[M-H]- 227.052524 145.6
[M+NH4]+ 246.093623 163.1
[M+K]+ 267.022958 150.6
[M+H-H2O]+ 211.057060 138.4
[M+HCOO]- 273.058001 164.4
[M+CH3COO]- 287.073651 187.6
[M+Na-2H]- 249.034466 147.1
[M]+ 228.05925142 143.7
[M]- 228.06034858 143.7
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

No patent data available for this compound.