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

1
Patents

156.0939 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.101176 127.3
[M+Na]+ 179.083118 136.2
[M-H]- 155.086624 132.1
[M+NH4]+ 174.127723 140.5
[M+K]+ 195.057058 135.1
[M+H-H2O]+ 139.091160 111.8
[M+HCOO]- 201.092101 144.1
[M+CH3COO]- 215.107751 189.7
[M+Na-2H]- 177.068566 132.9
[M]+ 156.09335142 128.2
[M]- 156.09444858 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

patents stripe