CID 2389327

722466-42-4

Structural Information

Molecular Formula
C20H18N4O2S2
SMILES
CC1=C(SC=C1)/C=C\2/C(=O)N(C(=S)N2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C
InChI
InChI=1S/C20H18N4O2S2/c1-12-9-10-28-16(12)11-15-18(25)23(20(27)21-15)17-13(2)22(3)24(19(17)26)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,21,27)/b15-11-
InChIKey
ATGBAJNQFDEKIK-PTNGSMBKSA-N
Compound name
1,5-dimethyl-4-[(4Z)-4-[(3-methylthiophen-2-yl)methylidene]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.08713 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.09441 199.7
[M+Na]+ 433.07635 212.8
[M+NH4]+ 428.12095 205.4
[M+K]+ 449.05029 207.5
[M-H]- 409.07985 203.8
[M+Na-2H]- 431.06180 204.2
[M]+ 410.08658 203.5
[M]- 410.08768 203.5
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.