CID 2734749

1,3-benzodioxole-5-carbonyl chloride

Structural Information

Molecular Formula
C8H5ClO3
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)Cl
InChI
InChI=1S/C8H5ClO3/c9-8(10)5-1-2-6-7(3-5)12-4-11-6/h1-3H,4H2
InChIKey
ZRSGZIMDIHBXIN-UHFFFAOYSA-N
Compound name
1,3-benzodioxole-5-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1228
Patents

183.99272 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.00000 132.8
[M+Na]+ 206.98194 142.8
[M-H]- 182.98544 138.9
[M+NH4]+ 202.02654 153.7
[M+K]+ 222.95588 142.0
[M+H-H2O]+ 166.98998 129.0
[M+HCOO]- 228.99092 150.2
[M+CH3COO]- 243.00657 177.3
[M+Na-2H]- 204.96739 140.6
[M]+ 183.99217 137.0
[M]- 183.99327 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

literature stripe

Patent stripe

patents stripe