CID 6447667

Brn 4613403

Structural Information

Molecular Formula
C26H20FN3O4S
SMILES
CC1=CC(=C(C(=C1)C)N2C(=O)/C(=C/C3=CC(=CC=C3)[N+](=O)[O-])/C(=O)N(C2=S)C4=CC(=CC=C4)F)C
InChI
InChI=1S/C26H20FN3O4S/c1-15-10-16(2)23(17(3)11-15)29-25(32)22(13-18-6-4-9-21(12-18)30(33)34)24(31)28(26(29)35)20-8-5-7-19(27)14-20/h4-14H,1-3H3/b22-13+
InChIKey
PFGIDOYULQAYAI-LPYMAVHISA-N
Compound name
(5E)-1-(3-fluorophenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-3-(2,4,6-trimethylphenyl)-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.11584 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.12312 219.1
[M+Na]+ 512.10506 226.5
[M-H]- 488.10856 228.1
[M+NH4]+ 507.14966 222.9
[M+K]+ 528.07900 213.3
[M+H-H2O]+ 472.11310 210.4
[M+HCOO]- 534.11404 230.2
[M+CH3COO]- 548.12969 236.2
[M+Na-2H]- 510.09051 215.4
[M]+ 489.11529 216.5
[M]- 489.11639 216.5
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.