CID 53680807

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
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

No literature data available for this compound.

Patent stripe

patents stripe