CID 4161553

3-(3-fluoro-4-methylanilino)-1-(2-thienyl)-1-propanone

Structural Information

Molecular Formula
C14H14FNOS
SMILES
CC1=C(C=C(C=C1)NCCC(=O)C2=CC=CS2)F
InChI
InChI=1S/C14H14FNOS/c1-10-4-5-11(9-12(10)15)16-7-6-13(17)14-3-2-8-18-14/h2-5,8-9,16H,6-7H2,1H3
InChIKey
UYAHQSZUTIMBRR-UHFFFAOYSA-N
Compound name
3-(3-fluoro-4-methylanilino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.078 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08528 157.7
[M+Na]+ 286.06722 165.7
[M-H]- 262.07072 163.6
[M+NH4]+ 281.11182 176.6
[M+K]+ 302.04116 161.0
[M+H-H2O]+ 246.07526 150.1
[M+HCOO]- 308.07620 177.1
[M+CH3COO]- 322.09185 197.4
[M+Na-2H]- 284.05267 157.6
[M]+ 263.07745 159.1
[M]- 263.07855 159.1
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.