CID 3006540

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

Structural Information

Molecular Formula
C17H20ClN5O2S
SMILES
C1CCC(CC1)NC(=S)NNC(=O)C2=NN(C=C2O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H20ClN5O2S/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/h6-10,12,24H,1-5H2,(H,20,25)(H2,19,21,26)
InChIKey
XESXSBQRNGBKFF-UHFFFAOYSA-N
Compound name
1-[[1-(4-chlorophenyl)-4-hydroxypyrazole-3-carbonyl]amino]-3-cyclohexylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.10263 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.10991 188.5
[M+Na]+ 416.09185 192.6
[M-H]- 392.09535 194.0
[M+NH4]+ 411.13645 198.5
[M+K]+ 432.06579 186.1
[M+H-H2O]+ 376.09989 180.1
[M+HCOO]- 438.10083 198.1
[M+CH3COO]- 452.11648 218.6
[M+Na-2H]- 414.07730 187.0
[M]+ 393.10208 185.7
[M]- 393.10318 185.7
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.