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

0
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]+ 232.06514 147.4
[M+Na]+ 254.04708 158.5
[M-H]- 230.05058 146.2
[M+NH4]+ 249.09168 161.9
[M+K]+ 270.02102 151.8
[M+H-H2O]+ 214.05512 139.7
[M+HCOO]- 276.05606 158.6
[M+CH3COO]- 290.07171 158.2
[M+Na-2H]- 252.03253 154.9
[M]+ 231.05731 146.1
[M]- 231.05841 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.