CID 2774067

2,2-difluoro-1,3-dioxaindane-4-carboxylic acid

Structural Information

Molecular Formula
C8H4F2O4
SMILES
C1=CC(=C2C(=C1)OC(O2)(F)F)C(=O)O
InChI
InChI=1S/C8H4F2O4/c9-8(10)13-5-3-1-2-4(7(11)12)6(5)14-8/h1-3H,(H,11,12)
InChIKey
ZGAQVJDFFVTWJK-UHFFFAOYSA-N
Compound name
2,2-difluoro-1,3-benzodioxole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

208
Patents

202.00777 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.01505 133.1
[M+Na]+ 224.99699 143.9
[M-H]- 201.00049 136.0
[M+NH4]+ 220.04159 153.9
[M+K]+ 240.97093 143.9
[M+H-H2O]+ 185.00503 127.8
[M+HCOO]- 247.00597 151.8
[M+CH3COO]- 261.02162 179.2
[M+Na-2H]- 222.98244 140.6
[M]+ 202.00722 133.6
[M]- 202.00832 133.6
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