CID 83932836

1-(but-3-yn-1-yl)-4-(propan-2-yloxy)benzene

Structural Information

Molecular Formula
C13H16O
SMILES
CC(C)OC1=CC=C(C=C1)CCC#C
InChI
InChI=1S/C13H16O/c1-4-5-6-12-7-9-13(10-8-12)14-11(2)3/h1,7-11H,5-6H2,2-3H3
InChIKey
FEKFXQWKQQQZLP-UHFFFAOYSA-N
Compound name
1-but-3-ynyl-4-propan-2-yloxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.12012 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 142.9
[M+Na]+ 211.10934 152.2
[M-H]- 187.11284 144.9
[M+NH4]+ 206.15394 160.6
[M+K]+ 227.08328 148.2
[M+H-H2O]+ 171.11738 131.2
[M+HCOO]- 233.11832 159.9
[M+CH3COO]- 247.13397 193.5
[M+Na-2H]- 209.09479 146.4
[M]+ 188.11957 139.3
[M]- 188.12067 139.3
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.