CID 53434639

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

Structural Information

Molecular Formula
C9H4ClF3
SMILES
C#CC1=C(C=C(C=C1)Cl)C(F)(F)F
InChI
InChI=1S/C9H4ClF3/c1-2-6-3-4-7(10)5-8(6)9(11,12)13/h1,3-5H
InChIKey
QWJRWJFXESMNBP-UHFFFAOYSA-N
Compound name
4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

203.99536 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.00264 133.1
[M+Na]+ 226.98458 146.1
[M-H]- 202.98808 132.3
[M+NH4]+ 222.02918 151.3
[M+K]+ 242.95852 139.9
[M+H-H2O]+ 186.99262 121.0
[M+HCOO]- 248.99356 143.8
[M+CH3COO]- 263.00921 191.7
[M+Na-2H]- 224.97003 137.8
[M]+ 203.99481 125.9
[M]- 203.99591 125.9
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

patents stripe