CID 13599896

Brn 5615662

Structural Information

Molecular Formula
C15H11N3OS3
SMILES
CCSC1=NN2C(=O)C3=C(N=C2S1)SC(=C3)C4=CC=CC=C4
InChI
InChI=1S/C15H11N3OS3/c1-2-20-15-17-18-13(19)10-8-11(9-6-4-3-5-7-9)21-12(10)16-14(18)22-15/h3-8H,2H2,1H3
InChIKey
LRGZCUXOVPKWBX-UHFFFAOYSA-N
Compound name
11-ethylsulfanyl-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

0
References

0
Patents

345.00644 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.01372 172.6
[M+Na]+ 367.99566 189.7
[M-H]- 343.99916 179.3
[M+NH4]+ 363.04026 190.1
[M+K]+ 383.96960 181.6
[M+H-H2O]+ 328.00370 168.7
[M+HCOO]- 390.00464 182.5
[M+CH3COO]- 404.02029 185.3
[M+Na-2H]- 365.98111 174.0
[M]+ 345.00589 181.9
[M]- 345.00699 181.9
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.