CID 6320734

6-(dimethylamino)-6-hydroxy-4-(4-nitrophenyl)[?]-2,2-dithione

Structural Information

Molecular Formula
C17H14N6O4S2
SMILES
CN(C)C1=C2C(C3=C(NC(=S)NC3=O)OC2=NC(=S)N1)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H14N6O4S2/c1-22(2)12-10-9(7-3-5-8(6-4-7)23(25)26)11-13(24)19-17(29)21-15(11)27-14(10)20-16(28)18-12/h3-6,9H,1-2H3,(H,18,20,28)(H2,19,21,24,29)
InChIKey
CNILMBICQMVJNI-UHFFFAOYSA-N
Compound name
11-(dimethylamino)-9-(4-nitrophenyl)-5,13-bis(sulfanylidene)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(14),3(8),10-trien-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0518 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.05908 187.3
[M+Na]+ 453.04102 195.5
[M-H]- 429.04452 188.8
[M+NH4]+ 448.08562 190.5
[M+K]+ 469.01496 182.6
[M+H-H2O]+ 413.04906 183.2
[M+HCOO]- 475.05000 191.1
[M+CH3COO]- 489.06565 219.3
[M+Na-2H]- 451.02647 194.5
[M]+ 430.05125 185.3
[M]- 430.05235 185.3
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.