CID 96254

Monosodium 3-chlorophthalate

Structural Information

Molecular Formula
C8H5ClO4
SMILES
C1=CC(=C(C(=C1)Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C8H5ClO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey
BKFXSOCDAQACQM-UHFFFAOYSA-N
Compound name
3-chlorophthalic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

3088
Patents

199.98764 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.994916 133.6
[M+Na]+ 222.976858 143.2
[M-H]- 198.980364 135.5
[M+NH4]+ 218.021463 152.5
[M+K]+ 238.950798 139.7
[M+H-H2O]+ 182.984900 130.0
[M+HCOO]- 244.985841 150.5
[M+CH3COO]- 259.001491 177.6
[M+Na-2H]- 220.962306 137.4
[M]+ 199.98709142 135.5
[M]- 199.98818858 135.5
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