CID 456228

Chembl325333

Structural Information

Molecular Formula
C11H14N4S
SMILES
C1CCC2=C(CC1)SC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C11H14N4S/c12-9-8-6-4-2-1-3-5-7(6)16-10(8)15-11(13)14-9/h1-5H2,(H4,12,13,14,15)
InChIKey
NQRAEWPXWWCRFD-UHFFFAOYSA-N
Compound name
8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene-3,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.09392 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10120 149.6
[M+Na]+ 257.08314 158.1
[M-H]- 233.08664 153.5
[M+NH4]+ 252.12774 167.7
[M+K]+ 273.05708 157.3
[M+H-H2O]+ 217.09118 142.7
[M+HCOO]- 279.09212 165.3
[M+CH3COO]- 293.10777 161.1
[M+Na-2H]- 255.06859 153.0
[M]+ 234.09337 145.7
[M]- 234.09447 145.7
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.