CID 373939

Nsc650968

Structural Information

Molecular Formula
C24H21N3O7S
SMILES
C1=CC=C(C=C1)CCN2C(=O)C(=CC3=CC=C(O3)[N+](=O)[O-])C(=O)N(S2(=O)=O)CCC4=CC=CC=C4
InChI
InChI=1S/C24H21N3O7S/c28-23-21(17-20-11-12-22(34-20)27(30)31)24(29)26(16-14-19-9-5-2-6-10-19)35(32,33)25(23)15-13-18-7-3-1-4-8-18/h1-12,17H,13-16H2
InChIKey
FPLJCWQCNWYLDZ-UHFFFAOYSA-N
Compound name
4-[(5-nitrofuran-2-yl)methylidene]-1,1-dioxo-2,6-bis(2-phenylethyl)-1,2,6-thiadiazinane-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.11002 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.11730 216.6
[M+Na]+ 518.09924 222.0
[M-H]- 494.10274 227.5
[M+NH4]+ 513.14384 221.7
[M+K]+ 534.07318 212.9
[M+H-H2O]+ 478.10728 210.4
[M+HCOO]- 540.10822 230.6
[M+CH3COO]- 554.12387 228.2
[M+Na-2H]- 516.08469 217.6
[M]+ 495.10947 217.9
[M]- 495.11057 217.9
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.