CID 394381

Nsc697781

Structural Information

Molecular Formula
C13H8ClN5S2
SMILES
CSC1=NC2=C(C=NN3C4=CC=CC=C4N=C3S2)C(=N1)Cl
InChI
InChI=1S/C13H8ClN5S2/c1-20-12-17-10(14)7-6-15-19-9-5-3-2-4-8(9)16-13(19)21-11(7)18-12/h2-6H,1H3
InChIKey
CWQXEPRYCXZVFV-UHFFFAOYSA-N
Compound name
7-chloro-5-methylsulfanyl-2-thia-4,6,10,11,18-pentazatetracyclo[9.7.0.03,8.012,17]octadeca-1(18),3(8),4,6,9,12,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.99097 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.99825 168.8
[M+Na]+ 355.98019 184.3
[M-H]- 331.98369 171.4
[M+NH4]+ 351.02479 183.0
[M+K]+ 371.95413 180.5
[M+H-H2O]+ 315.98823 161.0
[M+HCOO]- 377.98917 173.3
[M+CH3COO]- 392.00482 179.8
[M+Na-2H]- 353.96564 172.9
[M]+ 332.99042 174.4
[M]- 332.99152 174.4
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.