CID 454322

5,5di-4cnbzsme hydantoin

Structural Information

Molecular Formula
C21H18N4O2S2
SMILES
C1=CC(=CC=C1CSCC2(C(=O)NC(=O)N2)CSCC3=CC=C(C=C3)C#N)C#N
InChI
InChI=1S/C21H18N4O2S2/c22-9-15-1-5-17(6-2-15)11-28-13-21(19(26)24-20(27)25-21)14-29-12-18-7-3-16(10-23)4-8-18/h1-8H,11-14H2,(H2,24,25,26,27)
InChIKey
XHNNGPYOUAGHSY-UHFFFAOYSA-N
Compound name
4-[[4-[(4-cyanophenyl)methylsulfanylmethyl]-2,5-dioxoimidazolidin-4-yl]methylsulfanylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

422.08713 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.09441 206.9
[M+Na]+ 445.07635 217.4
[M-H]- 421.07985 210.1
[M+NH4]+ 440.12095 214.0
[M+K]+ 461.05029 208.7
[M+H-H2O]+ 405.08439 190.9
[M+HCOO]- 467.08533 207.6
[M+CH3COO]- 481.10098 210.2
[M+Na-2H]- 443.06180 202.6
[M]+ 422.08658 199.4
[M]- 422.08768 199.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe