CID 3084935

4-octylphenyl 2-chloro-4-hydroxybenzoate

Structural Information

Molecular Formula
C21H25ClO3
SMILES
CCCCCCCCC1=CC=C(C=C1)OC(=O)C2=C(C=C(C=C2)O)Cl
InChI
InChI=1S/C21H25ClO3/c1-2-3-4-5-6-7-8-16-9-12-18(13-10-16)25-21(24)19-14-11-17(23)15-20(19)22/h9-15,23H,2-8H2,1H3
InChIKey
NDURWBNONNSWNY-UHFFFAOYSA-N
Compound name
(4-octylphenyl) 2-chloro-4-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.14923 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.156506 186.6
[M+Na]+ 383.138448 193.2
[M-H]- 359.141954 191.3
[M+NH4]+ 378.183053 199.7
[M+K]+ 399.112388 186.7
[M+H-H2O]+ 343.146490 179.1
[M+HCOO]- 405.147431 202.4
[M+CH3COO]- 419.163081 212.9
[M+Na-2H]- 381.123896 186.6
[M]+ 360.14868142 192.6
[M]- 360.14977858 192.6
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.