CID 54793000

4-(2-chloro-4-methylphenoxy)butanoic acid

Structural Information

Molecular Formula
C11H13ClO3
SMILES
CC1=CC(=C(C=C1)OCCCC(=O)O)Cl
InChI
InChI=1S/C11H13ClO3/c1-8-4-5-10(9(12)7-8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
LCJRUFKEVHYJBQ-UHFFFAOYSA-N
Compound name
4-(2-chloro-4-methylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

228.05533 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.062606 146.2
[M+Na]+ 251.044548 155.0
[M-H]- 227.048054 148.8
[M+NH4]+ 246.089153 164.9
[M+K]+ 267.018488 151.2
[M+H-H2O]+ 211.052590 141.6
[M+HCOO]- 273.053531 164.1
[M+CH3COO]- 287.069181 186.9
[M+Na-2H]- 249.029996 150.0
[M]+ 228.05478142 150.8
[M]- 228.05587858 150.8
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