CID 54150238

(2-methylbut-3-yn-1-yl)benzene

Structural Information

Molecular Formula
C11H12
SMILES
CC(CC1=CC=CC=C1)C#C
InChI
InChI=1S/C11H12/c1-3-10(2)9-11-7-5-4-6-8-11/h1,4-8,10H,9H2,2H3
InChIKey
ZVNIEIWRJSQCOF-UHFFFAOYSA-N
Compound name
2-methylbut-3-ynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

144.0939 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.101176 132.9
[M+Na]+ 167.083118 142.3
[M-H]- 143.086624 134.9
[M+NH4]+ 162.127723 152.0
[M+K]+ 183.057058 138.0
[M+H-H2O]+ 127.091160 121.5
[M+HCOO]- 189.092101 150.2
[M+CH3COO]- 203.107751 185.4
[M+Na-2H]- 165.068566 138.0
[M]+ 144.09335142 127.0
[M]- 144.09444858 127.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe