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

24
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

literature stripe

Patent stripe

patents stripe