CID 5270688

Nsc726875

Structural Information

Molecular Formula
C13H13F3N4S
SMILES
CC1=C(C(=NN1)C)NC(=S)NC2=CC=CC(=C2)C(F)(F)F
InChI
InChI=1S/C13H13F3N4S/c1-7-11(8(2)20-19-7)18-12(21)17-10-5-3-4-9(6-10)13(14,15)16/h3-6H,1-2H3,(H,19,20)(H2,17,18,21)
InChIKey
LRNMSVYVDAXWBD-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0813 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08858 166.7
[M+Na]+ 337.07052 175.4
[M-H]- 313.07402 166.5
[M+NH4]+ 332.11512 180.2
[M+K]+ 353.04446 168.7
[M+H-H2O]+ 297.07856 156.6
[M+HCOO]- 359.07950 179.5
[M+CH3COO]- 373.09515 205.3
[M+Na-2H]- 335.05597 166.5
[M]+ 314.08075 162.3
[M]- 314.08185 162.3
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

No patent data available for this compound.