CID 12402785

66411-55-0

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

57
Patents

183.99272 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.00000 131.3
[M+Na]+ 206.98194 144.7
[M+NH4]+ 202.02654 140.6
[M+K]+ 222.95588 141.1
[M-H]- 182.98544 135.5
[M+Na-2H]- 204.96739 136.2
[M]+ 183.99217 134.7
[M]- 183.99327 134.7
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