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]+ 200.994916 135.4
[M+Na]+ 222.976858 145.8
[M-H]- 198.980364 140.6
[M+NH4]+ 218.021463 155.3
[M+K]+ 238.950798 144.7
[M+H-H2O]+ 182.984900 132.0
[M+HCOO]- 244.985841 151.6
[M+CH3COO]- 259.001491 178.1
[M+Na-2H]- 220.962306 142.3
[M]+ 199.98709142 139.8
[M]- 199.98818858 139.8
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