CID 18506835

[5-(trifluoromethyl)pyridin-2-yl]thiourea

Structural Information

Molecular Formula
C7H6F3N3S
SMILES
C1=CC(=NC=C1C(F)(F)F)NC(=S)N
InChI
InChI=1S/C7H6F3N3S/c8-7(9,10)4-1-2-5(12-3-4)13-6(11)14/h1-3H,(H3,11,12,13,14)
InChIKey
RZHVTDFWNLGTLJ-UHFFFAOYSA-N
Compound name
[5-(trifluoromethyl)pyridin-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

221.02345 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03073 140.0
[M+Na]+ 244.01267 148.3
[M-H]- 220.01617 138.3
[M+NH4]+ 239.05727 156.8
[M+K]+ 259.98661 143.9
[M+H-H2O]+ 204.02071 130.9
[M+HCOO]- 266.02165 154.4
[M+CH3COO]- 280.03730 189.1
[M+Na-2H]- 241.99812 142.9
[M]+ 221.02290 134.2
[M]- 221.02400 134.2
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