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]+ 190.049646 134.1
[M+Na]+ 212.031588 142.0
[M-H]- 188.035094 134.8
[M+NH4]+ 207.076193 153.8
[M+K]+ 228.005528 138.3
[M+H-H2O]+ 172.039630 126.5
[M+HCOO]- 234.040571 150.8
[M+CH3COO]- 248.056221 183.7
[M+Na-2H]- 210.017036 135.8
[M]+ 189.04182142 131.6
[M]- 189.04291858 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.