CID 3021007

85895-82-5

Structural Information

Molecular Formula
C13H18
SMILES
CC(C1=CC=CC=C1)C(C)C(=C)C
InChI
InChI=1S/C13H18/c1-10(2)11(3)12(4)13-8-6-5-7-9-13/h5-9,11-12H,1H2,2-4H3
InChIKey
ZFZCDJRTJOBZBK-UHFFFAOYSA-N
Compound name
3,4-dimethylpent-4-en-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.14085 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.148126 141.1
[M+Na]+ 197.130068 146.4
[M-H]- 173.133574 144.3
[M+NH4]+ 192.174673 161.2
[M+K]+ 213.104008 144.4
[M+H-H2O]+ 157.138110 135.4
[M+HCOO]- 219.139051 161.5
[M+CH3COO]- 233.154701 185.3
[M+Na-2H]- 195.115516 143.6
[M]+ 174.14030142 139.9
[M]- 174.14139858 139.9
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.