CID 111624

Einecs 272-403-1

Structural Information

Molecular Formula
C21H34Cl2
SMILES
CCCCCCCCCCCCC1=CC(=C(C(=C1)CCl)C)CCl
InChI
InChI=1S/C21H34Cl2/c1-3-4-5-6-7-8-9-10-11-12-13-19-14-20(16-22)18(2)21(15-19)17-23/h14-15H,3-13,16-17H2,1-2H3
InChIKey
FKRMEMVMXFURIB-UHFFFAOYSA-N
Compound name
1,3-bis(chloromethyl)-5-dodecyl-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.20377 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.21105 189.8
[M+Na]+ 379.19299 196.1
[M-H]- 355.19649 191.1
[M+NH4]+ 374.23759 205.0
[M+K]+ 395.16693 187.7
[M+H-H2O]+ 339.20103 183.9
[M+HCOO]- 401.20197 200.6
[M+CH3COO]- 415.21762 218.6
[M+Na-2H]- 377.17844 188.1
[M]+ 356.20322 198.1
[M]- 356.20432 198.1
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.