CID 2394006

162401-62-9

Structural Information

Molecular Formula

C₁₂H₁₂F₂O₄

SMILES

C1CC1COC2=C(C=CC(=C2)C(=O)O)OC(F)F

InChI

InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)

InChIKey

IGFDIFLMMLWKKY-UHFFFAOYSA-N

Compound name

3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 252
Patents: 258.07037 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	259.07765	147.6
[M+Na]+	281.05959	156.4
[M-H]-	257.06309	151.3
[M+NH4]+	276.10419	158.9
[M+K]+	297.03353	153.1
[M+H-H2O]+	241.06763	139.1
[M+HCOO]-	303.06857	167.1
[M+CH3COO]-	317.08422	195.8
[M+Na-2H]-	279.04504	149.7
[M]+	258.06982	150.3
[M]-	258.07092	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe