CID 5270684

1-(4-chlorophenyl)-3-(3,5-dimethyl-1h-pyrazol-4-yl)thiourea

Structural Information

Molecular Formula
C12H13ClN4S
SMILES
CC1=C(C(=NN1)C)NC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H13ClN4S/c1-7-11(8(2)17-16-7)15-12(18)14-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17)(H2,14,15,18)
InChIKey
ZPTBXWFWTBGIQQ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.05493 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.062206 162.3
[M+Na]+ 303.044148 171.6
[M-H]- 279.047654 166.0
[M+NH4]+ 298.088753 178.1
[M+K]+ 319.018088 164.4
[M+H-H2O]+ 263.052190 155.3
[M+HCOO]- 325.053131 175.4
[M+CH3COO]- 339.068781 173.4
[M+Na-2H]- 301.029596 162.6
[M]+ 280.05438142 163.2
[M]- 280.05547858 163.2
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.