CID 66884655

2-(carboxymethyl)-3-chlorobenzoic acid

Structural Information

Molecular Formula
C9H7ClO4
SMILES
C1=CC(=C(C(=C1)Cl)CC(=O)O)C(=O)O
InChI
InChI=1S/C9H7ClO4/c10-7-3-1-2-5(9(13)14)6(7)4-8(11)12/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKey
HARZEJOUACLTDB-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

214.00328 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.01056 138.4
[M+Na]+ 236.99250 147.5
[M-H]- 212.99600 140.0
[M+NH4]+ 232.03710 156.7
[M+K]+ 252.96644 143.8
[M+H-H2O]+ 197.00054 134.5
[M+HCOO]- 259.00148 154.9
[M+CH3COO]- 273.01713 180.6
[M+Na-2H]- 234.97795 141.6
[M]+ 214.00273 140.6
[M]- 214.00383 140.6
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