CID 140553

1,4-dimethyl-2-(3,7-dimethyloctyl)benzene

Structural Information

Molecular Formula
C18H30
SMILES
CC1=CC(=C(C=C1)C)CCC(C)CCCC(C)C
InChI
InChI=1S/C18H30/c1-14(2)7-6-8-15(3)10-12-18-13-16(4)9-11-17(18)5/h9,11,13-15H,6-8,10,12H2,1-5H3
InChIKey
GDGPOTBJJLOPRZ-UHFFFAOYSA-N
Compound name
2-(3,7-dimethyloctyl)-1,4-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

246.23476 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.242036 164.2
[M+Na]+ 269.223978 169.2
[M-H]- 245.227484 167.1
[M+NH4]+ 264.268583 182.2
[M+K]+ 285.197918 166.1
[M+H-H2O]+ 229.232020 157.8
[M+HCOO]- 291.232961 183.8
[M+CH3COO]- 305.248611 202.6
[M+Na-2H]- 267.209426 163.8
[M]+ 246.23421142 167.0
[M]- 246.23530858 167.0
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