CID 2737496

2968-13-0

Structural Information

Molecular Formula
C9H9FOS
SMILES
CC(=O)CSC1=CC=C(C=C1)F
InChI
InChI=1S/C9H9FOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3
InChIKey
MKJQBSVPZYELIJ-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)sulfanylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

184.03581 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.04309 134.3
[M+Na]+ 207.02503 142.8
[M-H]- 183.02853 137.1
[M+NH4]+ 202.06963 154.9
[M+K]+ 222.99897 139.9
[M+H-H2O]+ 167.03307 127.9
[M+HCOO]- 229.03401 151.9
[M+CH3COO]- 243.04966 181.0
[M+Na-2H]- 205.01048 136.8
[M]+ 184.03526 135.8
[M]- 184.03636 135.8
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