CID 13599894

Brn 5600612

Structural Information

Molecular Formula
C15H11N3OS2
SMILES
CCC1=NN2C(=O)C3=C(N=C2S1)SC(=C3)C4=CC=CC=C4
InChI
InChI=1S/C15H11N3OS2/c1-2-12-17-18-14(19)10-8-11(9-6-4-3-5-7-9)20-13(10)16-15(18)21-12/h3-8H,2H2,1H3
InChIKey
KDCRROITEJFWGG-UHFFFAOYSA-N
Compound name
11-ethyl-5-phenyl-6,10-dithia-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.03436 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04164 167.6
[M+Na]+ 336.02358 184.3
[M-H]- 312.02708 175.1
[M+NH4]+ 331.06818 186.4
[M+K]+ 351.99752 177.4
[M+H-H2O]+ 296.03162 162.4
[M+HCOO]- 358.03256 182.8
[M+CH3COO]- 372.04821 181.4
[M+Na-2H]- 334.00903 169.5
[M]+ 313.03381 177.2
[M]- 313.03491 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.