CID 3057096

73953-59-0

Structural Information

Molecular Formula
C17H17N5OS
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=S)NC3=CC=CC=N3
InChI
InChI=1S/C17H17N5OS/c1-12-15(20-17(24)19-14-10-6-7-11-18-14)16(23)22(21(12)2)13-8-4-3-5-9-13/h3-11H,1-2H3,(H2,18,19,20,24)
InChIKey
HXGUGCZMEZMQDD-UHFFFAOYSA-N
Compound name
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1154 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.12268 178.4
[M+Na]+ 362.10462 191.7
[M+NH4]+ 357.14922 185.0
[M+K]+ 378.07856 184.7
[M-H]- 338.10812 183.6
[M+Na-2H]- 360.09007 187.1
[M]+ 339.11485 182.1
[M]- 339.11595 182.1
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.