CID 12402785

1,3-benzodioxole-4-carbonyl chloride

Structural Information

Molecular Formula
C8H5ClO3
SMILES
C1OC2=CC=CC(=C2O1)C(=O)Cl
InChI
InChI=1S/C8H5ClO3/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2
InChIKey
LVBLTFSJUMJXBI-UHFFFAOYSA-N
Compound name
1,3-benzodioxole-4-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

183.99272 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.999996 132.8
[M+Na]+ 206.981938 142.8
[M-H]- 182.985444 138.9
[M+NH4]+ 202.026543 153.7
[M+K]+ 222.955878 142.0
[M+H-H2O]+ 166.989980 129.0
[M+HCOO]- 228.990921 150.2
[M+CH3COO]- 243.006571 177.3
[M+Na-2H]- 204.967386 140.6
[M]+ 183.99217142 137.0
[M]- 183.99326858 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe