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 179.2
[M+Na]+ 362.10462 188.7
[M-H]- 338.10812 186.4
[M+NH4]+ 357.14922 190.8
[M+K]+ 378.07856 181.7
[M+H-H2O]+ 322.11266 169.5
[M+HCOO]- 384.11360 197.5
[M+CH3COO]- 398.12925 189.8
[M+Na-2H]- 360.09007 180.1
[M]+ 339.11485 181.0
[M]- 339.11595 181.0
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.