CID 56987084

1-(difluoromethyl)-4-ethynylbenzene

Structural Information

Molecular Formula
C9H6F2
SMILES
C#CC1=CC=C(C=C1)C(F)F
InChI
InChI=1S/C9H6F2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6,9H
InChIKey
KXMKUCOESGHSOO-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-4-ethynylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

152.04376 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05104 125.7
[M+Na]+ 175.03298 136.5
[M-H]- 151.03648 125.7
[M+NH4]+ 170.07758 144.6
[M+K]+ 191.00692 132.3
[M+H-H2O]+ 135.04102 113.1
[M+HCOO]- 197.04196 141.9
[M+CH3COO]- 211.05761 185.8
[M+Na-2H]- 173.01843 130.3
[M]+ 152.04321 117.4
[M]- 152.04431 117.4
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