CID 13407063

1-(but-3-yn-1-yl)-4-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
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 130.8
[M+Na]+ 167.083118 141.3
[M-H]- 143.086624 133.2
[M+NH4]+ 162.127723 150.4
[M+K]+ 183.057058 136.8
[M+H-H2O]+ 127.091160 119.7
[M+HCOO]- 189.092101 149.2
[M+CH3COO]- 203.107751 185.6
[M+Na-2H]- 165.068566 136.6
[M]+ 144.09335142 125.9
[M]- 144.09444858 125.9
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