CID 28377537

5-chloro-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline

Structural Information

Molecular Formula
C8H7ClF3NS
SMILES
C1=CC(=C(C=C1Cl)N)SCC(F)(F)F
InChI
InChI=1S/C8H7ClF3NS/c9-5-1-2-7(6(13)3-5)14-4-8(10,11)12/h1-3H,4,13H2
InChIKey
SUSUIDNJYVJCOU-UHFFFAOYSA-N
Compound name
5-chloro-2-(2,2,2-trifluoroethylsulfanyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.99399 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.00127 141.9
[M+Na]+ 263.98321 151.9
[M-H]- 239.98671 141.7
[M+NH4]+ 259.02781 160.8
[M+K]+ 279.95715 146.0
[M+H-H2O]+ 223.99125 134.8
[M+HCOO]- 285.99219 152.5
[M+CH3COO]- 300.00784 190.3
[M+Na-2H]- 261.96866 143.8
[M]+ 240.99344 140.5
[M]- 240.99454 140.5
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.