CID 15515166

4-(3-chloro-1-oxopropoxy)benzoic acid

Structural Information

Molecular Formula
C10H9ClO4
SMILES
C1=CC(=CC=C1C(=O)O)OC(=O)CCCl
InChI
InChI=1S/C10H9ClO4/c11-6-5-9(12)15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKey
YNGFWSBKBIYCBJ-UHFFFAOYSA-N
Compound name
4-(3-chloropropanoyloxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

228.01894 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.02622 143.6
[M+Na]+ 251.00816 151.9
[M-H]- 227.01166 146.1
[M+NH4]+ 246.05276 161.8
[M+K]+ 266.98210 148.7
[M+H-H2O]+ 211.01620 138.9
[M+HCOO]- 273.01714 161.2
[M+CH3COO]- 287.03279 184.1
[M+Na-2H]- 248.99361 147.4
[M]+ 228.01839 147.5
[M]- 228.01949 147.5
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