CID 3311

S-ethyl-n-[4-(trifluoromethyl)phenyl]isothiourea

Structural Information

Molecular Formula
C10H11F3N2S
SMILES
CCSC(=NC1=CC=C(C=C1)C(F)(F)F)N
InChI
InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)
InChIKey
LCMOXIFARISMOH-UHFFFAOYSA-N
Compound name
ethyl N'-[4-(trifluoromethyl)phenyl]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

22
Patents

248.05951 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.06679 149.7
[M+Na]+ 271.04873 157.1
[M-H]- 247.05223 150.2
[M+NH4]+ 266.09333 167.4
[M+K]+ 287.02267 153.1
[M+H-H2O]+ 231.05677 140.4
[M+HCOO]- 293.05771 165.7
[M+CH3COO]- 307.07336 197.4
[M+Na-2H]- 269.03418 151.3
[M]+ 248.05896 146.2
[M]- 248.06006 146.2
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.