CID 57512591

1-cyclopropyl-3-ethynylbenzene

Structural Information

Molecular Formula
C11H10
SMILES
C#CC1=CC(=CC=C1)C2CC2
InChI
InChI=1S/C11H10/c1-2-9-4-3-5-11(8-9)10-6-7-10/h1,3-5,8,10H,6-7H2
InChIKey
SGRJWYJVVRURME-UHFFFAOYSA-N
Compound name
1-cyclopropyl-3-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

142.07825 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.085526 125.8
[M+Na]+ 165.067468 142.1
[M-H]- 141.070974 133.5
[M+NH4]+ 160.112073 142.6
[M+K]+ 181.041408 134.4
[M+H-H2O]+ 125.075510 116.6
[M+HCOO]- 187.076451 146.5
[M+CH3COO]- 201.092101 140.2
[M+Na-2H]- 163.052916 133.9
[M]+ 142.07770142 123.8
[M]- 142.07879858 123.8
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