CID 3045507

Brn 1021881

Structural Information

Molecular Formula
C16H12N2OS2
SMILES
C1CCC2=C(C1)C3=C(S2)N=C4N(C3=O)C5=CC=CC=C5S4
InChI
InChI=1S/C16H12N2OS2/c19-15-13-9-5-1-3-7-11(9)20-14(13)17-16-18(15)10-6-2-4-8-12(10)21-16/h2,4,6,8H,1,3,5,7H2
InChIKey
FHFLHCGBZMHCEJ-UHFFFAOYSA-N
Compound name
10,14-dithia-1,12-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4(9),12,15,17,19-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0391 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.04638 163.5
[M+Na]+ 335.02832 179.5
[M+NH4]+ 330.07292 175.2
[M+K]+ 351.00226 170.0
[M-H]- 311.03182 167.9
[M+Na-2H]- 333.01377 168.8
[M]+ 312.03855 168.3
[M]- 312.03965 168.3
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.