CID 54594489

3-chloro-2-[(2,2-difluoroethyl)sulfanyl]aniline

Structural Information

Molecular Formula
C8H8ClF2NS
SMILES
C1=CC(=C(C(=C1)Cl)SCC(F)F)N
InChI
InChI=1S/C8H8ClF2NS/c9-5-2-1-3-6(12)8(5)13-4-7(10)11/h1-3,7H,4,12H2
InChIKey
BNCQGWMLWMLWEN-UHFFFAOYSA-N
Compound name
3-chloro-2-(2,2-difluoroethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.0034 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.01068 138.7
[M+Na]+ 245.99262 148.0
[M-H]- 221.99612 139.7
[M+NH4]+ 241.03722 158.2
[M+K]+ 261.96656 142.6
[M+H-H2O]+ 206.00066 132.4
[M+HCOO]- 268.00160 150.9
[M+CH3COO]- 282.01725 188.6
[M+Na-2H]- 243.97807 139.4
[M]+ 223.00285 138.5
[M]- 223.00395 138.5
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.