CID 72772

55740-63-1

Structural Information

Molecular Formula
C10H9N5S
SMILES
CC1=NC2=C(C=C1)SC3=C(N=CN=C3N2)N
InChI
InChI=1S/C10H9N5S/c1-5-2-3-6-9(14-5)15-10-7(16-6)8(11)12-4-13-10/h2-4H,1H3,(H3,11,12,13,14,15)
InChIKey
IIUGNCGMTKQGSY-UHFFFAOYSA-N
Compound name
13-methyl-9-thia-2,4,6,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaen-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

231.05786 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.065136 147.4
[M+Na]+ 254.047078 158.5
[M-H]- 230.050584 146.2
[M+NH4]+ 249.091683 161.9
[M+K]+ 270.021018 151.8
[M+H-H2O]+ 214.055120 139.7
[M+HCOO]- 276.056061 158.6
[M+CH3COO]- 290.071711 158.2
[M+Na-2H]- 252.032526 154.9
[M]+ 231.05731142 146.1
[M]- 231.05840858 146.1
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.