CID 3084933

4-pentylphenyl 3-chloro-4-hydroxybenzoate

Structural Information

Molecular Formula
C18H19ClO3
SMILES
CCCCCC1=CC=C(C=C1)OC(=O)C2=CC(=C(C=C2)O)Cl
InChI
InChI=1S/C18H19ClO3/c1-2-3-4-5-13-6-9-15(10-7-13)22-18(21)14-8-11-17(20)16(19)12-14/h6-12,20H,2-5H2,1H3
InChIKey
MBWAFEFPEJYWGU-UHFFFAOYSA-N
Compound name
(4-pentylphenyl) 3-chloro-4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

318.10226 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10954 172.7
[M+Na]+ 341.09148 180.6
[M-H]- 317.09498 178.0
[M+NH4]+ 336.13608 187.6
[M+K]+ 357.06542 174.8
[M+H-H2O]+ 301.09952 165.9
[M+HCOO]- 363.10046 189.5
[M+CH3COO]- 377.11611 204.1
[M+Na-2H]- 339.07693 174.4
[M]+ 318.10171 177.7
[M]- 318.10281 177.7
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