CID 58200721

2-ethynyl-1-fluoro-3-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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

No literature data available for this compound.

Patent stripe

patents stripe