CID 3018930

(4-chloro-2-tetradecylphenoxy)acetyl chloride

Structural Information

Molecular Formula
C22H34Cl2O2
SMILES
CCCCCCCCCCCCCCC1=C(C=CC(=C1)Cl)OCC(=O)Cl
InChI
InChI=1S/C22H34Cl2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-17-20(23)15-16-21(19)26-18-22(24)25/h15-17H,2-14,18H2,1H3
InChIKey
VPBWHKSVCFGLLI-UHFFFAOYSA-N
Compound name
2-(4-chloro-2-tetradecylphenoxy)acetyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

400.19357 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.20085 199.2
[M+Na]+ 423.18279 204.1
[M-H]- 399.18629 200.2
[M+NH4]+ 418.22739 212.0
[M+K]+ 439.15673 196.4
[M+H-H2O]+ 383.19083 192.7
[M+HCOO]- 445.19177 209.4
[M+CH3COO]- 459.20742 224.0
[M+Na-2H]- 421.16824 196.6
[M]+ 400.19302 209.2
[M]- 400.19412 209.2
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