CID 156294545

1-(1-ethynylcyclopropyl)-4-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C12H9F3
SMILES
C#CC1(CC1)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C12H9F3/c1-2-11(7-8-11)9-3-5-10(6-4-9)12(13,14)15/h1,3-6H,7-8H2
InChIKey
VJVHCZGGHWQPJO-UHFFFAOYSA-N
Compound name
1-(1-ethynylcyclopropyl)-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

210.06563 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07291 134.9
[M+Na]+ 233.05485 151.6
[M-H]- 209.05835 139.2
[M+NH4]+ 228.09945 150.8
[M+K]+ 249.02879 143.5
[M+H-H2O]+ 193.06289 124.2
[M+HCOO]- 255.06383 151.0
[M+CH3COO]- 269.07948 196.3
[M+Na-2H]- 231.04030 142.3
[M]+ 210.06508 129.9
[M]- 210.06618 129.9
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