CID 6410603

Brn 5453804

Structural Information

Molecular Formula
C13H9ClN6OS
SMILES
C1=CC(=CC(=C1)Cl)CCC2=NN3C(=O)C4=NNN=C4N=C3S2
InChI
InChI=1S/C13H9ClN6OS/c14-8-3-1-2-7(6-8)4-5-9-18-20-12(21)10-11(17-19-16-10)15-13(20)22-9/h1-3,6H,4-5H2,(H,16,17,19)
InChIKey
OGKLQFWFHOGEPJ-UHFFFAOYSA-N
Compound name
11-[2-(3-chlorophenyl)ethyl]-10-thia-1,4,5,6,8,12-hexazatricyclo[7.3.0.03,7]dodeca-3,6,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

332.02472 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03200 171.0
[M+Na]+ 355.01394 187.6
[M-H]- 331.01744 173.4
[M+NH4]+ 350.05854 184.2
[M+K]+ 370.98788 179.5
[M+H-H2O]+ 315.02198 163.0
[M+HCOO]- 377.02292 181.3
[M+CH3COO]- 391.03857 182.7
[M+Na-2H]- 352.99939 173.9
[M]+ 332.02417 179.6
[M]- 332.02527 179.6
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

patents stripe