CID 583843

1-(3-methylbutyl)-2,3,6-trimethylbenzene

Structural Information

Molecular Formula
C14H22
SMILES
CC1=C(C(=C(C=C1)C)CCC(C)C)C
InChI
InChI=1S/C14H22/c1-10(2)6-9-14-12(4)8-7-11(3)13(14)5/h7-8,10H,6,9H2,1-5H3
InChIKey
CBOJILOICAVSDI-UHFFFAOYSA-N
Compound name
1,2,4-trimethyl-3-(3-methylbutyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.17215 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.179426 144.2
[M+Na]+ 213.161368 152.2
[M-H]- 189.164874 148.2
[M+NH4]+ 208.205973 165.0
[M+K]+ 229.135308 149.7
[M+H-H2O]+ 173.169410 138.9
[M+HCOO]- 235.170351 166.2
[M+CH3COO]- 249.186001 190.9
[M+Na-2H]- 211.146816 146.7
[M]+ 190.17160142 146.6
[M]- 190.17269858 146.6
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.