CID 430568

Nsc278313

Structural Information

Molecular Formula
C11H13N3O2S2
SMILES
C1CC23C(=O)N4CCCC4(C(=O)N2C1)SC(=N)S3
InChI
InChI=1S/C11H13N3O2S2/c12-9-17-10-3-1-5-13(10)8(16)11(18-9)4-2-6-14(11)7(10)15/h12H,1-6H2
InChIKey
JFARHFTZIMWZKR-UHFFFAOYSA-N
Compound name
14-imino-13,15-dithia-3,9-diazatetracyclo[5.5.3.01,9.03,7]pentadecane-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.04492 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05220 176.0
[M+Na]+ 306.03414 183.6
[M-H]- 282.03764 177.7
[M+NH4]+ 301.07874 196.9
[M+K]+ 322.00808 177.8
[M+H-H2O]+ 266.04218 172.6
[M+HCOO]- 328.04312 177.8
[M+CH3COO]- 342.05877 183.1
[M+Na-2H]- 304.01959 179.2
[M]+ 283.04437 174.6
[M]- 283.04547 174.6
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

No patent data available for this compound.