CID 2736061

15-(3,4-dichlorophenyl)pentadecanoic acid

Structural Information

Molecular Formula
C21H32Cl2O2
SMILES
C1=CC(=C(C=C1CCCCCCCCCCCCCCC(=O)O)Cl)Cl
InChI
InChI=1S/C21H32Cl2O2/c22-19-16-15-18(17-20(19)23)13-11-9-7-5-3-1-2-4-6-8-10-12-14-21(24)25/h15-17H,1-14H2,(H,24,25)
InChIKey
FYSQGGGVGFUGIY-UHFFFAOYSA-N
Compound name
15-(3,4-dichlorophenyl)pentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

386.17795 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.18523 194.5
[M+Na]+ 409.16717 199.4
[M-H]- 385.17067 194.4
[M+NH4]+ 404.21177 207.2
[M+K]+ 425.14111 191.1
[M+H-H2O]+ 369.17521 188.6
[M+HCOO]- 431.17615 203.6
[M+CH3COO]- 445.19180 218.6
[M+Na-2H]- 407.15262 192.0
[M]+ 386.17740 202.3
[M]- 386.17850 202.3
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