CID 135467686

Nsc660014

Structural Information

Molecular Formula
C15H16N4OS
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NCC=C
InChI
InChI=1S/C15H16N4OS/c1-3-9-16-15(21)17-10-13-11(2)18-19(14(13)20)12-7-5-4-6-8-12/h3-8,10,18H,1,9H2,2H3,(H,16,21)/b17-10+
InChIKey
VHIINMNFDZYKJE-LICLKQGHSA-N
Compound name
(1E)-1-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methylidene]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.1045 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11178 170.6
[M+Na]+ 323.09372 179.2
[M-H]- 299.09722 175.4
[M+NH4]+ 318.13832 185.2
[M+K]+ 339.06766 172.4
[M+H-H2O]+ 283.10176 162.1
[M+HCOO]- 345.10270 189.6
[M+CH3COO]- 359.11835 205.0
[M+Na-2H]- 321.07917 170.4
[M]+ 300.10395 171.6
[M]- 300.10505 171.6
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.