CID 66477389

2-ethynyl-1-methyl-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C10H7F3
SMILES
CC1=C(C=C(C=C1)C(F)(F)F)C#C
InChI
InChI=1S/C10H7F3/c1-3-8-6-9(10(11,12)13)5-4-7(8)2/h1,4-6H,2H3
InChIKey
YEPCCDGXZCEEAW-UHFFFAOYSA-N
Compound name
2-ethynyl-1-methyl-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.04999 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.05727 132.8
[M+Na]+ 207.03921 144.5
[M-H]- 183.04271 131.9
[M+NH4]+ 202.08381 150.8
[M+K]+ 223.01315 140.0
[M+H-H2O]+ 167.04725 119.8
[M+HCOO]- 229.04819 147.1
[M+CH3COO]- 243.06384 191.0
[M+Na-2H]- 205.02466 137.2
[M]+ 184.04944 123.9
[M]- 184.05054 123.9
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

No patent data available for this compound.