CID 5469339

Nsc686495

Structural Information

Molecular Formula
C12H11N7OS
SMILES
CC1=C/C(=N\NC(=O)C2=CC=NC=C2)/N3C(=N1)SC(=N3)N
InChI
InChI=1S/C12H11N7OS/c1-7-6-9(19-12(15-7)21-11(13)18-19)16-17-10(20)8-2-4-14-5-3-8/h2-6H,1H3,(H2,13,18)(H,17,20)/b16-9+
InChIKey
LXAYKHDSCCRMFN-CXUHLZMHSA-N
Compound name
N-[(E)-(2-amino-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-ylidene)amino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.0746 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.08188 163.9
[M+Na]+ 324.06382 175.5
[M-H]- 300.06732 169.1
[M+NH4]+ 319.10842 177.1
[M+K]+ 340.03776 169.7
[M+H-H2O]+ 284.07186 154.7
[M+HCOO]- 346.07280 184.4
[M+CH3COO]- 360.08845 175.7
[M+Na-2H]- 322.04927 170.2
[M]+ 301.07405 167.2
[M]- 301.07515 167.2
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.