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

3
Patents

134.05318 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.060456 122.8
[M+Na]+ 157.042398 134.7
[M-H]- 133.045904 124.5
[M+NH4]+ 152.087003 142.9
[M+K]+ 173.016338 130.6
[M+H-H2O]+ 117.050440 111.4
[M+HCOO]- 179.051381 140.8
[M+CH3COO]- 193.067031 183.6
[M+Na-2H]- 155.027846 128.5
[M]+ 134.05263142 116.5
[M]- 134.05372858 116.5
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