CID 22175160

4-{[4-(trifluoromethyl)phenyl]sulfanyl}aniline

Structural Information

Molecular Formula
C13H10F3NS
SMILES
C1=CC(=CC=C1C(F)(F)F)SC2=CC=C(C=C2)N
InChI
InChI=1S/C13H10F3NS/c14-13(15,16)9-1-5-11(6-2-9)18-12-7-3-10(17)4-8-12/h1-8H,17H2
InChIKey
BONPVQJGEXQEEV-UHFFFAOYSA-N
Compound name
4-[4-(trifluoromethyl)phenyl]sulfanylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

269.0486 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.05588 153.9
[M+Na]+ 292.03782 162.9
[M-H]- 268.04132 156.6
[M+NH4]+ 287.08242 170.5
[M+K]+ 308.01176 156.8
[M+H-H2O]+ 252.04586 144.4
[M+HCOO]- 314.04680 169.1
[M+CH3COO]- 328.06245 197.1
[M+Na-2H]- 290.02327 156.4
[M]+ 269.04805 150.1
[M]- 269.04915 150.1
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