CID 2080975

(2e)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoic acid

Structural Information

Molecular Formula
C12H12F2O4
SMILES
CCOC1=C(C=CC(=C1)/C=C/C(=O)O)OC(F)F
InChI
InChI=1S/C12H12F2O4/c1-2-17-10-7-8(4-6-11(15)16)3-5-9(10)18-12(13)14/h3-7,12H,2H2,1H3,(H,15,16)/b6-4+
InChIKey
CDBYFFWDMLZNDN-GQCTYLIASA-N
Compound name
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.07037 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07765 152.9
[M+Na]+ 281.05959 160.4
[M-H]- 257.06309 152.5
[M+NH4]+ 276.10419 169.0
[M+K]+ 297.03353 157.9
[M+H-H2O]+ 241.06763 145.0
[M+HCOO]- 303.06857 172.1
[M+CH3COO]- 317.08422 193.0
[M+Na-2H]- 279.04504 154.0
[M]+ 258.06982 153.5
[M]- 258.07092 153.5
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

No patent data available for this compound.