CID 44206103

1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C11H8F2O4
SMILES
C1CC1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)O
InChI
InChI=1S/C11H8F2O4/c12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey
IELWGOUPQRHXLS-UHFFFAOYSA-N
Compound name
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

886
Patents

242.03906 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.046336 142.1
[M+Na]+ 265.028278 153.9
[M-H]- 241.031784 148.8
[M+NH4]+ 260.072883 158.1
[M+K]+ 281.002218 153.8
[M+H-H2O]+ 225.036320 136.8
[M+HCOO]- 287.037261 158.8
[M+CH3COO]- 301.052911 189.7
[M+Na-2H]- 263.013726 149.6
[M]+ 242.03851142 145.7
[M]- 242.03960858 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe