CID 3006539

1-[[1-(4-chlorophenyl)-4-hydroxy-pyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)thiourea

Structural Information

Molecular Formula
C17H13ClFN5O2S
SMILES
C1=CC(=CC=C1NC(=S)NNC(=O)C2=NN(C=C2O)C3=CC=C(C=C3)Cl)F
InChI
InChI=1S/C17H13ClFN5O2S/c18-10-1-7-13(8-2-10)24-9-14(25)15(23-24)16(26)21-22-17(27)20-12-5-3-11(19)4-6-12/h1-9,25H,(H,21,26)(H2,20,22,27)
InChIKey
IKRRXRVAJFNOQU-UHFFFAOYSA-N
Compound name
1-[[1-(4-chlorophenyl)-4-hydroxypyrazole-3-carbonyl]amino]-3-(4-fluorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

405.04626 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.05354 188.7
[M+Na]+ 428.03548 196.7
[M-H]- 404.03898 194.5
[M+NH4]+ 423.08008 198.6
[M+K]+ 444.00942 189.0
[M+H-H2O]+ 388.04352 179.5
[M+HCOO]- 450.04446 201.4
[M+CH3COO]- 464.06011 197.5
[M+Na-2H]- 426.02093 188.6
[M]+ 405.04571 189.6
[M]- 405.04681 189.6
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.