CID 4962440

179110-08-8

Structural Information

Molecular Formula
C8H7ClO3
SMILES
C1OC2=C(O1)C(=CC(=C2)CO)Cl
InChI
InChI=1S/C8H7ClO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-2,10H,3-4H2
InChIKey
FSWCGDRZCGPHEH-UHFFFAOYSA-N
Compound name
(7-chloro-1,3-benzodioxol-5-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

117
Patents

186.00838 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01566 131.9
[M+Na]+ 208.99760 145.6
[M+NH4]+ 204.04220 141.3
[M+K]+ 224.97154 141.7
[M-H]- 185.00110 136.2
[M+Na-2H]- 206.98305 136.5
[M]+ 186.00783 135.4
[M]- 186.00893 135.4
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