CID 3057094

Brn 0576515

Structural Information

Molecular Formula
C18H19N5OS
SMILES
CC1=NC(=CC=C1)NC(=S)NC2=C(N(N(C2=O)C3=CC=CC=C3)C)C
InChI
InChI=1S/C18H19N5OS/c1-12-8-7-11-15(19-12)20-18(25)21-16-13(2)22(3)23(17(16)24)14-9-5-4-6-10-14/h4-11H,1-3H3,(H2,19,20,21,25)
InChIKey
QUXWTOITFNRDKD-UHFFFAOYSA-N
Compound name
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(6-methyl-2-pyridinyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.13104 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.138316 184.2
[M+Na]+ 376.120258 194.1
[M-H]- 352.123764 191.7
[M+NH4]+ 371.164863 195.6
[M+K]+ 392.094198 186.9
[M+H-H2O]+ 336.128300 174.6
[M+HCOO]- 398.129241 202.1
[M+CH3COO]- 412.144891 194.6
[M+Na-2H]- 374.105706 183.8
[M]+ 353.13049142 186.7
[M]- 353.13158858 186.7
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.