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

8
Patents

214.00328 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.010556 138.4
[M+Na]+ 236.992498 147.5
[M-H]- 212.996004 140.0
[M+NH4]+ 232.037103 156.7
[M+K]+ 252.966438 143.8
[M+H-H2O]+ 197.000540 134.5
[M+HCOO]- 259.001481 154.9
[M+CH3COO]- 273.017131 180.6
[M+Na-2H]- 234.977946 141.6
[M]+ 214.00273142 140.6
[M]- 214.00382858 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