CID 3062869

99304-18-4

Structural Information

Molecular Formula
C17H20N6O3S2
SMILES
C1CN=C(N1)N2C(=O)C(SC2=S)CN3CCN(CC3)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H20N6O3S2/c24-15-14(28-17(27)22(15)16-18-5-6-19-16)11-20-7-9-21(10-8-20)12-1-3-13(4-2-12)23(25)26/h1-4,14H,5-11H2,(H,18,19)
InChIKey
BLNVQFIAJNLWAW-UHFFFAOYSA-N
Compound name
3-(4,5-dihydro-1H-imidazol-2-yl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.10382 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.11110 193.9
[M+Na]+ 443.09304 198.6
[M-H]- 419.09654 199.1
[M+NH4]+ 438.13764 200.0
[M+K]+ 459.06698 187.6
[M+H-H2O]+ 403.10108 189.8
[M+HCOO]- 465.10202 197.3
[M+CH3COO]- 479.11767 211.4
[M+Na-2H]- 441.07849 189.5
[M]+ 420.10327 186.2
[M]- 420.10437 186.2
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.