CID 4523350

1-(pyridine-4-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea

Structural Information

Molecular Formula
C14H11F3N4OS
SMILES
C1=CC=C(C(=C1)C(F)(F)F)NC(=S)NNC(=O)C2=CC=NC=C2
InChI
InChI=1S/C14H11F3N4OS/c15-14(16,17)10-3-1-2-4-11(10)19-13(23)21-20-12(22)9-5-7-18-8-6-9/h1-8H,(H,20,22)(H2,19,21,23)
InChIKey
SVQXVBIUHDEYEZ-UHFFFAOYSA-N
Compound name
1-(pyridine-4-carbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.06058 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.06786 171.1
[M+Na]+ 363.04980 177.0
[M-H]- 339.05330 172.3
[M+NH4]+ 358.09440 182.4
[M+K]+ 379.02374 171.1
[M+H-H2O]+ 323.05784 159.8
[M+HCOO]- 385.05878 185.8
[M+CH3COO]- 399.07443 211.7
[M+Na-2H]- 361.03525 174.4
[M]+ 340.06003 165.8
[M]- 340.06113 165.8
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

No patent data available for this compound.