CID 165705513

1-(but-3-yn-1-yl)-2-tert-butylbenzene

Structural Information

Molecular Formula
C14H18
SMILES
CC(C)(C)C1=CC=CC=C1CCC#C
InChI
InChI=1S/C14H18/c1-5-6-9-12-10-7-8-11-13(12)14(2,3)4/h1,7-8,10-11H,6,9H2,2-4H3
InChIKey
VUWZTQCXCCPLAQ-UHFFFAOYSA-N
Compound name
1-tert-butyl-2-but-3-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.14085 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.14813 146.6
[M+Na]+ 209.13007 156.3
[M-H]- 185.13357 148.9
[M+NH4]+ 204.17467 164.8
[M+K]+ 225.10401 151.6
[M+H-H2O]+ 169.13811 135.4
[M+HCOO]- 231.13905 162.6
[M+CH3COO]- 245.15470 193.4
[M+Na-2H]- 207.11552 151.1
[M]+ 186.14030 142.1
[M]- 186.14140 142.1
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.