CID 58679335

4-chloro-1,3-dioxaindane-5-carboxylicacid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
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 135.4
[M+Na]+ 222.97686 145.8
[M-H]- 198.98036 140.6
[M+NH4]+ 218.02146 155.3
[M+K]+ 238.95080 144.7
[M+H-H2O]+ 182.98490 132.0
[M+HCOO]- 244.98584 151.6
[M+CH3COO]- 259.00149 178.1
[M+Na-2H]- 220.96231 142.3
[M]+ 199.98709 139.8
[M]- 199.98819 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