CID 5270692

1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea

Structural Information

Molecular Formula
C13H16N4S
SMILES
CC1=C(C(=NN1C)C)NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C13H16N4S/c1-9-12(10(2)17(3)16-9)15-13(18)14-11-7-5-4-6-8-11/h4-8H,1-3H3,(H2,14,15,18)
InChIKey
ZXHSMBZPJFOGES-UHFFFAOYSA-N
Compound name
1-phenyl-3-(1,3,5-trimethylpyrazol-4-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.10956 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11684 159.6
[M+Na]+ 283.09878 168.4
[M-H]- 259.10228 164.8
[M+NH4]+ 278.14338 176.2
[M+K]+ 299.07272 163.4
[M+H-H2O]+ 243.10682 151.6
[M+HCOO]- 305.10776 178.6
[M+CH3COO]- 319.12341 199.9
[M+Na-2H]- 281.08423 160.4
[M]+ 260.10901 160.9
[M]- 260.11011 160.9
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.