CID 3006538

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

Structural Information

Molecular Formula
C17H14ClN5O2S
SMILES
C1=CC=C(C=C1)NC(=S)NNC(=O)C2=NN(C=C2O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H14ClN5O2S/c18-11-6-8-13(9-7-11)23-10-14(24)15(22-23)16(25)20-21-17(26)19-12-4-2-1-3-5-12/h1-10,24H,(H,20,25)(H2,19,21,26)
InChIKey
FRSHTWZTWZONOM-UHFFFAOYSA-N
Compound name
1-[[1-(4-chlorophenyl)-4-hydroxypyrazole-3-carbonyl]amino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.05566 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.06294 186.3
[M+Na]+ 410.04488 193.5
[M-H]- 386.04838 193.1
[M+NH4]+ 405.08948 196.8
[M+K]+ 426.01882 186.2
[M+H-H2O]+ 370.05292 177.8
[M+HCOO]- 432.05386 200.1
[M+CH3COO]- 446.06951 195.4
[M+Na-2H]- 408.03033 187.5
[M]+ 387.05511 187.7
[M]- 387.05621 187.7
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.