CID 454326

142979-86-0

Structural Information

Molecular Formula
C19H18N4O6S2
SMILES
C1=CC(=CC=C1CSCC2(C(=O)NC(=O)N2)CSCC3=CC=C(C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C19H18N4O6S2/c24-17-19(21-18(25)20-17,11-30-9-13-1-5-15(6-2-13)22(26)27)12-31-10-14-3-7-16(8-4-14)23(28)29/h1-8H,9-12H2,(H2,20,21,24,25)
InChIKey
FGSYJGZLKDLUQA-UHFFFAOYSA-N
Compound name
5,5-bis[(4-nitrophenyl)methylsulfanylmethyl]imidazolidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

462.06677 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.07405 201.8
[M+Na]+ 485.05599 202.9
[M-H]- 461.05949 204.9
[M+NH4]+ 480.10059 207.1
[M+K]+ 501.02993 187.1
[M+H-H2O]+ 445.06403 201.7
[M+HCOO]- 507.06497 209.5
[M+CH3COO]- 521.08062 211.0
[M+Na-2H]- 483.04144 206.1
[M]+ 462.06622 196.2
[M]- 462.06732 196.2
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