CID 50998810

1-ethynyl-3-fluoro-5-methylbenzene

Structural Information

Molecular Formula
C9H7F
SMILES
CC1=CC(=CC(=C1)F)C#C
InChI
InChI=1S/C9H7F/c1-3-8-4-7(2)5-9(10)6-8/h1,4-6H,2H3
InChIKey
UOUSZBMREDOLON-UHFFFAOYSA-N
Compound name
1-ethynyl-3-fluoro-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

134.05318 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.06046 126.7
[M+Na]+ 157.04240 140.4
[M+NH4]+ 152.08700 132.3
[M+K]+ 173.01634 130.0
[M-H]- 133.04590 120.3
[M+Na-2H]- 155.02785 131.3
[M]+ 134.05263 126.1
[M]- 134.05373 126.1
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.