CID 4167543

1,8-bis-chloromethyl-2,3,4,5,6,7-hexamethyl-naphthalene

Structural Information

Molecular Formula
C18H22Cl2
SMILES
CC1=C(C(=C2C(=C(C(=C(C2=C1C)C)C)C)CCl)CCl)C
InChI
InChI=1S/C18H22Cl2/c1-9-11(3)15(7-19)18-16(8-20)12(4)10(2)14(6)17(18)13(9)5/h7-8H2,1-6H3
InChIKey
ICRIPIKEIFAISJ-UHFFFAOYSA-N
Compound name
1,8-bis(chloromethyl)-2,3,4,5,6,7-hexamethylnaphthalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

308.10986 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11714 168.6
[M+Na]+ 331.09908 182.0
[M-H]- 307.10258 173.6
[M+NH4]+ 326.14368 188.1
[M+K]+ 347.07302 174.5
[M+H-H2O]+ 291.10712 164.7
[M+HCOO]- 353.10806 180.2
[M+CH3COO]- 367.12371 213.2
[M+Na-2H]- 329.08453 168.4
[M]+ 308.10931 176.7
[M]- 308.11041 176.7
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