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 164.5
[M+Na]+ 335.02832 179.7
[M-H]- 311.03182 170.8
[M+NH4]+ 330.07292 186.3
[M+K]+ 351.00226 173.2
[M+H-H2O]+ 295.03636 160.6
[M+HCOO]- 357.03730 176.1
[M+CH3COO]- 371.05295 177.7
[M+Na-2H]- 333.01377 168.5
[M]+ 312.03855 172.0
[M]- 312.03965 172.0
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.