CID 6432611

1-ethynyl-3,5-dimethylbenzene

Structural Information

Molecular Formula
C10H10
SMILES
CC1=CC(=CC(=C1)C#C)C
InChI
InChI=1S/C10H10/c1-4-10-6-8(2)5-9(3)7-10/h1,5-7H,2-3H3
InChIKey
JVEFKVKLVXNSND-UHFFFAOYSA-N
Compound name
1-ethynyl-3,5-dimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

130.07825 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.085526 125.8
[M+Na]+ 153.067468 137.5
[M-H]- 129.070974 128.8
[M+NH4]+ 148.112073 146.2
[M+K]+ 169.041408 133.4
[M+H-H2O]+ 113.075510 115.2
[M+HCOO]- 175.076451 144.5
[M+CH3COO]- 189.092101 183.9
[M+Na-2H]- 151.052916 131.6
[M]+ 130.07770142 121.0
[M]- 130.07879858 121.0
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