CID 86333226

144293-48-1

Structural Information

Molecular Formula

C₁₁H₁₀

SMILES

C#C[C@@H]1C[C@H]1C2=CC=CC=C2

InChI

InChI=1S/C11H10/c1-2-9-8-11(9)10-6-4-3-5-7-10/h1,3-7,9,11H,8H2/t9-,11-/m1/s1

InChIKey

NTSXPVAFKWNQIA-MWLCHTKSSA-N

Compound name

[(1R,2R)-2-ethynylcyclopropyl]benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 142.07825 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	143.08553	125.8
[M+Na]+	165.06747	142.1
[M-H]-	141.07097	133.5
[M+NH4]+	160.11207	142.6
[M+K]+	181.04141	134.4
[M+H-H2O]+	125.07551	116.6
[M+HCOO]-	187.07645	146.5
[M+CH3COO]-	201.09210	140.2
[M+Na-2H]-	163.05292	133.9
[M]+	142.07770	123.8
[M]-	142.07880	123.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe