CID 583845

1,2,4-trimethyl-5-neopentylbenzene

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]+ 191.17943 146.1
[M+Na]+ 213.16137 160.1
[M+NH4]+ 208.20597 155.5
[M+K]+ 229.13531 152.6
[M-H]- 189.16487 149.1
[M+Na-2H]- 211.14682 153.1
[M]+ 190.17160 149.3
[M]- 190.17270 149.3
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.