CID 3004812

Nsc659828

Structural Information

Molecular Formula
C14H12N4O2S
SMILES
CC\1=NN(C(=O)/C1=C\N2CC(=O)NC2=S)C3=CC=CC=C3
InChI
InChI=1S/C14H12N4O2S/c1-9-11(7-17-8-12(19)15-14(17)21)13(20)18(16-9)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,19,21)/b11-7-
InChIKey
HRWJBSXWASNTNB-XFFZJAGNSA-N
Compound name
(4Z)-5-methyl-4-[(4-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.06808 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07536 171.0
[M+Na]+ 323.05730 181.6
[M-H]- 299.06080 175.7
[M+NH4]+ 318.10190 184.6
[M+K]+ 339.03124 175.0
[M+H-H2O]+ 283.06534 163.1
[M+HCOO]- 345.06628 183.8
[M+CH3COO]- 359.08193 181.6
[M+Na-2H]- 321.04275 165.5
[M]+ 300.06753 169.8
[M]- 300.06863 169.8
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.