CID 9571836

Triapine

Structural Information

Molecular Formula
C7H9N5S
SMILES
C1=CC(=C(N=C1)/C=N/NC(=S)N)N
InChI
InChI=1S/C7H9N5S/c8-5-2-1-3-10-6(5)4-11-12-7(9)13/h1-4H,8H2,(H3,9,12,13)/b11-4+
InChIKey
XMYKNCNAZKMVQN-NYYWCZLTSA-N
Compound name
[(E)-(3-aminopyridin-2-yl)methylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

148
References

10527
Patents

195.05786 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06514 138.7
[M+Na]+ 218.04708 145.6
[M-H]- 194.05058 141.6
[M+NH4]+ 213.09168 156.2
[M+K]+ 234.02102 141.8
[M+H-H2O]+ 178.05512 130.8
[M+HCOO]- 240.05606 160.6
[M+CH3COO]- 254.07171 191.9
[M+Na-2H]- 216.03253 143.0
[M]+ 195.05731 135.4
[M]- 195.05841 135.4
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

patents stripe