CID 3562499

62176-17-4

Structural Information

Molecular Formula
C11H13ClO3
SMILES
CC(C)COC1=C(C=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C11H13ClO3/c1-7(2)6-15-10-4-3-8(12)5-9(10)11(13)14/h3-5,7H,6H2,1-2H3,(H,13,14)
InChIKey
ZNDALCPDRGWIFO-UHFFFAOYSA-N
Compound name
5-chloro-2-(2-methylpropoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 145.9
[M+Na]+ 251.044548 154.4
[M-H]- 227.048054 148.5
[M+NH4]+ 246.089153 164.5
[M+K]+ 267.018488 151.1
[M+H-H2O]+ 211.052590 141.4
[M+HCOO]- 273.053531 162.7
[M+CH3COO]- 287.069181 187.8
[M+Na-2H]- 249.029996 148.4
[M]+ 228.05478142 149.9
[M]- 228.05587858 149.9
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

No patent data available for this compound.