CID 637500

1-ethynyl-3-(propan-2-yl)benzene

Structural Information

Molecular Formula
C11H12
SMILES
CC(C)C1=CC=CC(=C1)C#C
InChI
InChI=1S/C11H12/c1-4-10-6-5-7-11(8-10)9(2)3/h1,5-9H,2-3H3
InChIKey
MPHWKUPDZYACTI-UHFFFAOYSA-N
Compound name
1-ethynyl-3-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

144.0939 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.101176 131.9
[M+Na]+ 167.083118 142.1
[M-H]- 143.086624 134.3
[M+NH4]+ 162.127723 151.3
[M+K]+ 183.057058 138.0
[M+H-H2O]+ 127.091160 120.8
[M+HCOO]- 189.092101 149.3
[M+CH3COO]- 203.107751 186.3
[M+Na-2H]- 165.068566 136.5
[M]+ 144.09335142 126.4
[M]- 144.09444858 126.4
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

patents stripe