CID 64534587

220652-97-1

Structural Information

Molecular Formula
C11H7F3O2
SMILES
COC(=O)C#CC1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C11H7F3O2/c1-16-10(15)7-4-8-2-5-9(6-3-8)11(12,13)14/h2-3,5-6H,1H3
InChIKey
VSMLHHSMIMAZPV-UHFFFAOYSA-N
Compound name
methyl 3-[4-(trifluoromethyl)phenyl]prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

228.03981 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.04709 144.5
[M+Na]+ 251.02903 155.0
[M-H]- 227.03253 143.2
[M+NH4]+ 246.07363 160.6
[M+K]+ 267.00297 151.1
[M+H-H2O]+ 211.03707 130.7
[M+HCOO]- 273.03801 158.2
[M+CH3COO]- 287.05366 194.3
[M+Na-2H]- 249.01448 147.7
[M]+ 228.03926 136.7
[M]- 228.04036 136.7
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