CID 11126821

Methyl 3-(4-fluorophenyl)prop-2-ynoate

Structural Information

Molecular Formula
C10H7FO2
SMILES
COC(=O)C#CC1=CC=C(C=C1)F
InChI
InChI=1S/C10H7FO2/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6H,1H3
InChIKey
RXGVUTFSIPIPDU-UHFFFAOYSA-N
Compound name
methyl 3-(4-fluorophenyl)prop-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

153
Patents

178.04301 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.05029 135.0
[M+Na]+ 201.03223 145.8
[M-H]- 177.03573 136.2
[M+NH4]+ 196.07683 153.1
[M+K]+ 217.00617 142.1
[M+H-H2O]+ 161.04027 122.8
[M+HCOO]- 223.04121 152.4
[M+CH3COO]- 237.05686 186.9
[M+Na-2H]- 199.01768 139.4
[M]+ 178.04246 129.8
[M]- 178.04356 129.8
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