CID 114605890

1-cyclobutyl-3-ethynylbenzene

Structural Information

Molecular Formula
C12H12
SMILES
C#CC1=CC(=CC=C1)C2CCC2
InChI
InChI=1S/C12H12/c1-2-10-5-3-8-12(9-10)11-6-4-7-11/h1,3,5,8-9,11H,4,6-7H2
InChIKey
BTSJGIPSLSFIJC-UHFFFAOYSA-N
Compound name
1-cyclobutyl-3-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.0939 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.10118 127.3
[M+Na]+ 179.08312 136.2
[M-H]- 155.08662 132.1
[M+NH4]+ 174.12772 140.5
[M+K]+ 195.05706 135.1
[M+H-H2O]+ 139.09116 111.8
[M+HCOO]- 201.09210 144.1
[M+CH3COO]- 215.10775 189.7
[M+Na-2H]- 177.06857 132.9
[M]+ 156.09335 128.2
[M]- 156.09445 128.2
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.