CID 575422

But-3-yn-2-ylbenzene

Structural Information

Molecular Formula
C10H10
SMILES
CC(C#C)C1=CC=CC=C1
InChI
InChI=1S/C10H10/c1-3-9(2)10-7-5-4-6-8-10/h1,4-9H,2H3
InChIKey
PMZSDQGYELHPDH-UHFFFAOYSA-N
Compound name
but-3-yn-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

139
Patents

130.07825 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.08553 128.4
[M+Na]+ 153.06747 141.6
[M+NH4]+ 148.11207 134.5
[M+K]+ 169.04141 131.5
[M-H]- 129.07097 123.3
[M+Na-2H]- 151.05292 133.5
[M]+ 130.07770 128.1
[M]- 130.07880 128.1
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