CID 456250

Chembl108006

Structural Information

Molecular Formula
C12H16N4S
SMILES
C1CCCC2=C(CC1)C3=C(N=C(N=C3S2)N)N
InChI
InChI=1S/C12H16N4S/c13-10-9-7-5-3-1-2-4-6-8(7)17-11(9)16-12(14)15-10/h1-6H2,(H4,13,14,15,16)
InChIKey
NZUZCIKDNIBNIL-UHFFFAOYSA-N
Compound name
8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2,4,6-tetraene-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.10957 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11685 158.3
[M+Na]+ 271.09879 164.4
[M-H]- 247.10229 159.7
[M+NH4]+ 266.14339 166.8
[M+K]+ 287.07273 163.0
[M+H-H2O]+ 231.10683 154.3
[M+HCOO]- 293.10777 165.2
[M+CH3COO]- 307.12342 162.8
[M+Na-2H]- 269.08424 157.6
[M]+ 248.10902 157.5
[M]- 248.11012 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.