CID 16213795

1-ethynyl-2,4,5-trimethylbenzene

Structural Information

Molecular Formula
C11H12
SMILES
CC1=CC(=C(C=C1C)C#C)C
InChI
InChI=1S/C11H12/c1-5-11-7-9(3)8(2)6-10(11)4/h1,6-7H,2-4H3
InChIKey
FXHLQHXVJWYAGQ-UHFFFAOYSA-N
Compound name
1-ethynyl-2,4,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

144.0939 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.10118 128.8
[M+Na]+ 167.08312 140.9
[M-H]- 143.08662 132.0
[M+NH4]+ 162.12772 149.0
[M+K]+ 183.05706 136.8
[M+H-H2O]+ 127.09116 118.4
[M+HCOO]- 189.09210 147.3
[M+CH3COO]- 203.10775 187.6
[M+Na-2H]- 165.06857 133.5
[M]+ 144.09335 124.7
[M]- 144.09445 124.7
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

No patent data available for this compound.