CID 111625

Einecs 272-404-7

Structural Information

Molecular Formula
C20H33Cl
SMILES
CCCCCCCCCCCCC1=CC(=C(C=C1)C)CCl
InChI
InChI=1S/C20H33Cl/c1-3-4-5-6-7-8-9-10-11-12-13-19-15-14-18(2)20(16-19)17-21/h14-16H,3-13,17H2,1-2H3
InChIKey
PERGJZRGWNBFEQ-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-4-dodecyl-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.22708 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.23436 180.0
[M+Na]+ 331.21630 185.4
[M-H]- 307.21980 181.9
[M+NH4]+ 326.26090 196.4
[M+K]+ 347.19024 178.7
[M+H-H2O]+ 291.22434 173.4
[M+HCOO]- 353.22528 196.2
[M+CH3COO]- 367.24093 210.6
[M+Na-2H]- 329.20175 180.3
[M]+ 308.22653 186.6
[M]- 308.22763 186.6
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.