CID 9604745

2-ethyl-3-[(e)-[4-(trifluoromethyl)phenyl]methyleneamino]isothiourea

Structural Information

Molecular Formula
C11H12F3N3S
SMILES
CCS/C(=N\N=C\C1=CC=C(C=C1)C(F)(F)F)/N
InChI
InChI=1S/C11H12F3N3S/c1-2-18-10(15)17-16-7-8-3-5-9(6-4-8)11(12,13)14/h3-7H,2H2,1H3,(H2,15,17)/b16-7+
InChIKey
DDXLPEZHTSFYBS-FRKPEAEDSA-N
Compound name
ethyl N'-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.0704 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.07768 157.1
[M+Na]+ 298.05962 163.9
[M-H]- 274.06312 158.7
[M+NH4]+ 293.10422 174.0
[M+K]+ 314.03356 159.9
[M+H-H2O]+ 258.06766 146.9
[M+HCOO]- 320.06860 175.4
[M+CH3COO]- 334.08425 206.4
[M+Na-2H]- 296.04507 159.1
[M]+ 275.06985 154.3
[M]- 275.07095 154.3
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.