CID 7472060

5-chloro-1,3-benzodioxole-4-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
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

No literature data available for this compound.

Patent stripe

patents stripe