CID 2757317

3-(4-tert-butylphenyl)-1-propene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

174.14085 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.14813 139.7
[M+Na]+ 197.13007 147.3
[M-H]- 173.13357 143.4
[M+NH4]+ 192.17467 160.6
[M+K]+ 213.10401 144.4
[M+H-H2O]+ 157.13811 134.7
[M+HCOO]- 219.13905 161.7
[M+CH3COO]- 233.15470 183.5
[M+Na-2H]- 195.11552 145.9
[M]+ 174.14030 140.3
[M]- 174.14140 140.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe