CID 12814281

(2,2-difluoro-1,3-dioxaindan-5-yl)methanol

Structural Information

Molecular Formula
C8H6F2O3
SMILES
C1=CC2=C(C=C1CO)OC(O2)(F)F
InChI
InChI=1S/C8H6F2O3/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3,11H,4H2
InChIKey
PJPDSEYHEHGLOH-UHFFFAOYSA-N
Compound name
(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

780
Patents

188.0285 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03578 130.9
[M+Na]+ 211.01772 141.7
[M-H]- 187.02122 133.7
[M+NH4]+ 206.06232 152.5
[M+K]+ 226.99166 141.4
[M+H-H2O]+ 171.02576 125.4
[M+HCOO]- 233.02670 150.2
[M+CH3COO]- 247.04235 176.9
[M+Na-2H]- 209.00317 139.5
[M]+ 188.02795 131.2
[M]- 188.02905 131.2
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

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