CID 46840030

(1-ethynyl-cyclobutyl)-benzene

Structural Information

Molecular Formula
C12H12
SMILES
C#CC1(CCC1)C2=CC=CC=C2
InChI
InChI=1S/C12H12/c1-2-12(9-6-10-12)11-7-4-3-5-8-11/h1,3-5,7-8H,6,9-10H2
InChIKey
RGCKJPDKEZAEEY-UHFFFAOYSA-N
Compound name
(1-ethynylcyclobutyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.0939 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.10118 130.5
[M+Na]+ 179.08312 139.8
[M-H]- 155.08662 135.6
[M+NH4]+ 174.12772 145.3
[M+K]+ 195.05706 137.9
[M+H-H2O]+ 139.09116 115.6
[M+HCOO]- 201.09210 147.4
[M+CH3COO]- 215.10775 188.4
[M+Na-2H]- 177.06857 137.3
[M]+ 156.09335 131.4
[M]- 156.09445 131.4
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.