CID 1512607

88444-81-9

Structural Information

Molecular Formula
C10H4F6
SMILES
C#CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C10H4F6/c1-2-6-3-7(9(11,12)13)5-8(4-6)10(14,15)16/h1,3-5H
InChIKey
MAHIBRPXUPUAIF-UHFFFAOYSA-N
Compound name
1-ethynyl-3,5-bis(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

130
Patents

238.02171 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.02899 139.7
[M+Na]+ 261.01093 151.4
[M-H]- 237.01443 135.2
[M+NH4]+ 256.05553 155.4
[M+K]+ 276.98487 146.7
[M+H-H2O]+ 221.01897 124.5
[M+HCOO]- 283.01991 149.7
[M+CH3COO]- 297.03556 198.6
[M+Na-2H]- 258.99638 143.0
[M]+ 238.02116 126.6
[M]- 238.02226 126.6
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