CID 9929731

221564-97-2

Structural Information

Molecular Formula
C18H25Cl3O2
SMILES
C1=CC(=CC=C1CCCCCCCCCCC(C(=O)O)(Cl)Cl)Cl
InChI
InChI=1S/C18H25Cl3O2/c19-16-12-10-15(11-13-16)9-7-5-3-1-2-4-6-8-14-18(20,21)17(22)23/h10-13H,1-9,14H2,(H,22,23)
InChIKey
GPCJDSXBRMKASP-UHFFFAOYSA-N
Compound name
2,2-dichloro-12-(4-chlorophenyl)dodecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

612
Patents

378.092 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.09928 186.5
[M+Na]+ 401.08122 192.3
[M-H]- 377.08472 186.0
[M+NH4]+ 396.12582 199.5
[M+K]+ 417.05516 184.2
[M+H-H2O]+ 361.08926 182.1
[M+HCOO]- 423.09020 189.9
[M+CH3COO]- 437.10585 213.8
[M+Na-2H]- 399.06667 186.2
[M]+ 378.09145 192.4
[M]- 378.09255 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe