CID 583845

1-(2,2-dimethylpropyl)-2,4,5-trimethylbenzene

Structural Information

Molecular Formula
C14H22
SMILES
CC1=CC(=C(C=C1C)CC(C)(C)C)C
InChI
InChI=1S/C14H22/c1-10-7-12(3)13(8-11(10)2)9-14(4,5)6/h7-8H,9H2,1-6H3
InChIKey
OQQKZMVCVVOBPG-UHFFFAOYSA-N
Compound name
1-(2,2-dimethylpropyl)-2,4,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.17215 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.179426 143.7
[M+Na]+ 213.161368 152.5
[M-H]- 189.164874 148.1
[M+NH4]+ 208.205973 164.8
[M+K]+ 229.135308 150.0
[M+H-H2O]+ 173.169410 139.0
[M+HCOO]- 235.170351 165.2
[M+CH3COO]- 249.186001 189.7
[M+Na-2H]- 211.146816 148.1
[M]+ 190.17160142 146.2
[M]- 190.17269858 146.2
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.