CID 4692444

4-butoxy-2-chlorobenzoic acid

Structural Information

Molecular Formula
C11H13ClO3
SMILES
CCCCOC1=CC(=C(C=C1)C(=O)O)Cl
InChI
InChI=1S/C11H13ClO3/c1-2-3-6-15-8-4-5-9(11(13)14)10(12)7-8/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
HLHJLZGHQGHWKG-UHFFFAOYSA-N
Compound name
4-butoxy-2-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

228.05533 Da
Monoisotopic Mass

3.4
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

No literature data available for this compound.

Patent stripe

patents stripe