CID 82186437

Butyl 3-chloro-4-hydroxybenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 146.5
[M+Na]+ 251.044548 155.3
[M-H]- 227.048054 149.0
[M+NH4]+ 246.089153 165.3
[M+K]+ 267.018488 151.5
[M+H-H2O]+ 211.052590 141.9
[M+HCOO]- 273.053531 164.3
[M+CH3COO]- 287.069181 186.2
[M+Na-2H]- 249.029996 150.2
[M]+ 228.05478142 151.0
[M]- 228.05587858 151.0
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