CID 394382

Nsc697782

Structural Information

Molecular Formula
C13H9ClN4OS2
SMILES
CSC1=NC2=C(C(N3C4=CC=CC=C4N=C3S2)O)C(=N1)Cl
InChI
InChI=1S/C13H9ClN4OS2/c1-20-12-16-9(14)8-10(17-12)21-13-15-6-4-2-3-5-7(6)18(13)11(8)19/h2-5,11,19H,1H3
InChIKey
JBGVBUGXIHKCBF-UHFFFAOYSA-N
Compound name
7-chloro-5-methylsulfanyl-2-thia-4,6,10,17-tetrazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(17),3(8),4,6,11,13,15-heptaen-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.99063 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.99791 165.9
[M+Na]+ 358.97985 181.1
[M-H]- 334.98335 167.0
[M+NH4]+ 354.02445 181.5
[M+K]+ 374.95379 173.3
[M+H-H2O]+ 318.98789 160.9
[M+HCOO]- 380.98883 168.6
[M+CH3COO]- 395.00448 177.0
[M+Na-2H]- 356.96530 169.9
[M]+ 335.99008 173.7
[M]- 335.99118 173.7
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.