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

3
Patents

318.10226 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.109536 172.7
[M+Na]+ 341.091478 180.6
[M-H]- 317.094984 178.0
[M+NH4]+ 336.136083 187.6
[M+K]+ 357.065418 174.8
[M+H-H2O]+ 301.099520 165.9
[M+HCOO]- 363.100461 189.5
[M+CH3COO]- 377.116111 204.1
[M+Na-2H]- 339.076926 174.4
[M]+ 318.10171142 177.7
[M]- 318.10280858 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