CID 6320733

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

Structural Information

Molecular Formula
C16H12N6O4S2
SMILES
CNC1=C2C(C3=C(NC(=S)NC3=O)OC2=NC(=S)N1)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C16H12N6O4S2/c1-17-11-9-8(6-2-4-7(5-3-6)22(24)25)10-12(23)19-16(28)21-14(10)26-13(9)20-15(27)18-11/h2-5,8H,1H3,(H2,17,18,20,27)(H2,19,21,23,28)
InChIKey
ODLAICUIFSMWRG-UHFFFAOYSA-N
Compound name
11-(methylamino)-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

416.03613 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04341 182.6
[M+Na]+ 439.02535 191.2
[M-H]- 415.02885 182.9
[M+NH4]+ 434.06995 185.8
[M+K]+ 454.99929 177.1
[M+H-H2O]+ 399.03339 178.8
[M+HCOO]- 461.03433 186.3
[M+CH3COO]- 475.04998 213.6
[M+Na-2H]- 437.01080 190.7
[M]+ 416.03558 179.2
[M]- 416.03668 179.2
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.