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]+ 281.06221 162.3
[M+Na]+ 303.04415 171.6
[M-H]- 279.04765 166.0
[M+NH4]+ 298.08875 178.1
[M+K]+ 319.01809 164.4
[M+H-H2O]+ 263.05219 155.3
[M+HCOO]- 325.05313 175.4
[M+CH3COO]- 339.06878 173.4
[M+Na-2H]- 301.02960 162.6
[M]+ 280.05438 163.2
[M]- 280.05548 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.