CID 3084935

Benzoic acid, 2-chloro-4-hydroxy-, 4-octylphenyl ester

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]+ 361.15651 186.6
[M+Na]+ 383.13845 193.2
[M-H]- 359.14195 191.3
[M+NH4]+ 378.18305 199.7
[M+K]+ 399.11239 186.7
[M+H-H2O]+ 343.14649 179.1
[M+HCOO]- 405.14743 202.4
[M+CH3COO]- 419.16308 212.9
[M+Na-2H]- 381.12390 186.6
[M]+ 360.14868 192.6
[M]- 360.14978 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.