CID 5270686

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

Structural Information

Molecular Formula
C13H16N4OS
SMILES
CC1=C(C(=NN1)C)NC(=S)NC2=CC=C(C=C2)OC
InChI
InChI=1S/C13H16N4OS/c1-8-12(9(2)17-16-8)15-13(19)14-10-4-6-11(18-3)7-5-10/h4-7H,1-3H3,(H,16,17)(H2,14,15,19)
InChIKey
DXHORHSEVYYVOR-UHFFFAOYSA-N
Compound name
1-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(4-methoxyphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.1045 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.11178 162.7
[M+Na]+ 299.09372 170.8
[M-H]- 275.09722 166.4
[M+NH4]+ 294.13832 177.8
[M+K]+ 315.06766 165.5
[M+H-H2O]+ 259.10176 154.8
[M+HCOO]- 321.10270 180.5
[M+CH3COO]- 335.11835 199.6
[M+Na-2H]- 297.07917 163.3
[M]+ 276.10395 163.5
[M]- 276.10505 163.5
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.