CID 43188415

4-(butan-2-ylsulfanyl)-2-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C11H14F3NS
SMILES
CCC(C)SC1=CC(=C(C=C1)N)C(F)(F)F
InChI
InChI=1S/C11H14F3NS/c1-3-7(2)16-8-4-5-10(15)9(6-8)11(12,13)14/h4-7H,3,15H2,1-2H3
InChIKey
AOEHQUVZVOVLRM-UHFFFAOYSA-N
Compound name
4-butan-2-ylsulfanyl-2-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.07991 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.08719 150.6
[M+Na]+ 272.06913 158.4
[M-H]- 248.07263 149.9
[M+NH4]+ 267.11373 168.2
[M+K]+ 288.04307 154.1
[M+H-H2O]+ 232.07717 142.1
[M+HCOO]- 294.07811 163.6
[M+CH3COO]- 308.09376 196.4
[M+Na-2H]- 270.05458 150.2
[M]+ 249.07936 147.6
[M]- 249.08046 147.6
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.