CID 2777721

4-[4-(trifluoromethyl)phenyl]-3-thiosemicarbazide

Structural Information

Molecular Formula
C8H8F3N3S
SMILES
C1=CC(=CC=C1C(F)(F)F)NC(=S)NN
InChI
InChI=1S/C8H8F3N3S/c9-8(10,11)5-1-3-6(4-2-5)13-7(15)14-12/h1-4H,12H2,(H2,13,14,15)
InChIKey
NWPGZYRPTJGBPI-UHFFFAOYSA-N
Compound name
1-amino-3-[4-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

235.03911 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04639 143.6
[M+Na]+ 258.02833 150.5
[M-H]- 234.03183 142.8
[M+NH4]+ 253.07293 160.6
[M+K]+ 274.00227 146.0
[M+H-H2O]+ 218.03637 134.5
[M+HCOO]- 280.03731 159.7
[M+CH3COO]- 294.05296 193.9
[M+Na-2H]- 256.01378 146.3
[M]+ 235.03856 136.7
[M]- 235.03966 136.7
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