CID 2517644

22519-35-3

Structural Information

Molecular Formula
C8H5ClO4
SMILES
C1OC2=C(O1)C(=CC(=C2)C(=O)O)Cl
InChI
InChI=1S/C8H5ClO4/c9-5-1-4(8(10)11)2-6-7(5)13-3-12-6/h1-2H,3H2,(H,10,11)
InChIKey
LAERQWJVFGZZHL-UHFFFAOYSA-N
Compound name
7-chloro-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

199.98764 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.99492 134.4
[M+Na]+ 222.97686 147.2
[M+NH4]+ 218.02146 142.8
[M+K]+ 238.95080 144.6
[M-H]- 198.98036 137.6
[M+Na-2H]- 220.96231 138.0
[M]+ 199.98709 137.3
[M]- 199.98819 137.3
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