CID 2777970

4-(2,4,6-trifluorophenyl)-3-thiosemicarbazide

Structural Information

Molecular Formula
C7H6F3N3S
SMILES
C1=C(C=C(C(=C1F)NC(=S)NN)F)F
InChI
InChI=1S/C7H6F3N3S/c8-3-1-4(9)6(5(10)2-3)12-7(14)13-11/h1-2H,11H2,(H2,12,13,14)
InChIKey
PCDKMJOBKHCATB-UHFFFAOYSA-N
Compound name
1-amino-3-(2,4,6-trifluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

221.02345 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03073 138.6
[M+Na]+ 244.01267 147.2
[M-H]- 220.01617 138.4
[M+NH4]+ 239.05727 156.6
[M+K]+ 259.98661 142.4
[M+H-H2O]+ 204.02071 129.5
[M+HCOO]- 266.02165 156.4
[M+CH3COO]- 280.03730 193.7
[M+Na-2H]- 241.99812 139.6
[M]+ 221.02290 132.8
[M]- 221.02400 132.8
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

patents stripe