CID 170913580

1-(4-amino-3-ethynyl-5-fluorophenyl)ethan-1-one

Structural Information

Molecular Formula
C10H8FNO
SMILES
CC(=O)C1=CC(=C(C(=C1)F)N)C#C
InChI
InChI=1S/C10H8FNO/c1-3-7-4-8(6(2)13)5-9(11)10(7)12/h1,4-5H,12H2,2H3
InChIKey
NQRFGPQPFYJPAF-UHFFFAOYSA-N
Compound name
1-(4-amino-3-ethynyl-5-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.05899 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.066266 136.8
[M+Na]+ 200.048208 148.0
[M-H]- 176.051714 138.0
[M+NH4]+ 195.092813 154.6
[M+K]+ 216.022148 143.9
[M+H-H2O]+ 160.056250 124.8
[M+HCOO]- 222.057191 154.1
[M+CH3COO]- 236.072841 192.7
[M+Na-2H]- 198.033656 138.9
[M]+ 177.05844142 129.4
[M]- 177.05953858 129.4
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.