CID 54767451

(2s)-2-[(4-chlorobenzoyl)oxy]propanoic acid

Structural Information

Molecular Formula
C10H9ClO4
SMILES
C[C@@H](C(=O)O)OC(=O)C1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H9ClO4/c1-6(9(12)13)15-10(14)7-2-4-8(11)5-3-7/h2-6H,1H3,(H,12,13)/t6-/m0/s1
InChIKey
PPRDDFIRQKQEQN-LURJTMIESA-N
Compound name
(2S)-2-(4-chlorobenzoyl)oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

228.01894 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02622 143.1
[M+Na]+ 251.00816 151.1
[M-H]- 227.01166 145.7
[M+NH4]+ 246.05276 161.2
[M+K]+ 266.98210 148.5
[M+H-H2O]+ 211.01620 138.6
[M+HCOO]- 273.01714 159.8
[M+CH3COO]- 287.03279 185.1
[M+Na-2H]- 248.99361 145.7
[M]+ 228.01839 146.5
[M]- 228.01949 146.5
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