CID 7015319

2591-25-5

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
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 133.6
[M+Na]+ 208.99760 144.1
[M-H]- 185.00110 138.6
[M+NH4]+ 204.04220 154.3
[M+K]+ 224.97154 142.6
[M+H-H2O]+ 169.00564 130.1
[M+HCOO]- 231.00658 150.4
[M+CH3COO]- 245.02223 175.8
[M+Na-2H]- 206.98305 141.5
[M]+ 186.00783 137.8
[M]- 186.00893 137.8
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