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]+ 284.052196 176.0
[M+Na]+ 306.034138 183.6
[M-H]- 282.037644 177.7
[M+NH4]+ 301.078743 196.9
[M+K]+ 322.008078 177.8
[M+H-H2O]+ 266.042180 172.6
[M+HCOO]- 328.043121 177.8
[M+CH3COO]- 342.058771 183.1
[M+Na-2H]- 304.019586 179.2
[M]+ 283.04437142 174.6
[M]- 283.04546858 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.