CID 60922541

4-[(2,2-difluoroethyl)sulfanyl]aniline

Structural Information

Molecular Formula
C8H9F2NS
SMILES
C1=CC(=CC=C1N)SCC(F)F
InChI
InChI=1S/C8H9F2NS/c9-8(10)5-12-7-3-1-6(11)2-4-7/h1-4,8H,5,11H2
InChIKey
YONZDBQNSJSBEY-UHFFFAOYSA-N
Compound name
4-(2,2-difluoroethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.04237 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04965 134.1
[M+Na]+ 212.03159 142.0
[M-H]- 188.03509 134.8
[M+NH4]+ 207.07619 153.8
[M+K]+ 228.00553 138.3
[M+H-H2O]+ 172.03963 126.5
[M+HCOO]- 234.04057 150.8
[M+CH3COO]- 248.05622 183.7
[M+Na-2H]- 210.01704 135.8
[M]+ 189.04182 131.6
[M]- 189.04292 131.6
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.