CID 4293259

321431-79-2

Structural Information

Molecular Formula
C13H12FNS
SMILES
C1=CC(=CC=C1CSC2=CC=C(C=C2)F)N
InChI
InChI=1S/C13H12FNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
InChIKey
OOXNIELRPIXZES-UHFFFAOYSA-N
Compound name
4-[(4-fluorophenyl)sulfanylmethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.06744 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.07472 147.5
[M+Na]+ 256.05666 156.1
[M-H]- 232.06016 152.8
[M+NH4]+ 251.10126 165.6
[M+K]+ 272.03060 150.4
[M+H-H2O]+ 216.06470 139.7
[M+HCOO]- 278.06564 166.4
[M+CH3COO]- 292.08129 160.1
[M+Na-2H]- 254.04211 150.5
[M]+ 233.06689 146.5
[M]- 233.06799 146.5
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.