CID 33788311

1-amino-3-(2,2,2-trifluoroethyl)thiourea

Structural Information

Molecular Formula
C3H6F3N3S
SMILES
C(C(F)(F)F)NC(=S)NN
InChI
InChI=1S/C3H6F3N3S/c4-3(5,6)1-8-2(10)9-7/h1,7H2,(H2,8,9,10)
InChIKey
PNDLMDHLOFBFTI-UHFFFAOYSA-N
Compound name
1-amino-3-(2,2,2-trifluoroethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

173.02345 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.03073 128.0
[M+Na]+ 196.01267 134.4
[M-H]- 172.01617 124.0
[M+NH4]+ 191.05727 147.3
[M+K]+ 211.98661 132.0
[M+H-H2O]+ 156.02071 119.9
[M+HCOO]- 218.02165 143.8
[M+CH3COO]- 232.03730 182.4
[M+Na-2H]- 193.99812 130.7
[M]+ 173.02290 120.8
[M]- 173.02400 120.8
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