CID 16213797

4-ethynyl-1-fluoro-2-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
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 122.8
[M+Na]+ 157.04240 134.7
[M-H]- 133.04590 124.5
[M+NH4]+ 152.08700 142.9
[M+K]+ 173.01634 130.6
[M+H-H2O]+ 117.05044 111.4
[M+HCOO]- 179.05138 140.8
[M+CH3COO]- 193.06703 183.6
[M+Na-2H]- 155.02785 128.5
[M]+ 134.05263 116.5
[M]- 134.05373 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

literature stripe

Patent stripe

patents stripe