CID 14065426

1-ethynyl-2,4-bis(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe