CID 3077761

5h-1,2,4-triazolo(3,4-i)purin-5-one, 2,3,6,9-tetrahydro-9-methyl-6-propyl-3-thioxo-

Structural Information

Molecular Formula
C10H12N6OS
SMILES
CCCN1C2=C(C3=NNC(=S)N3C1=O)N(C=N2)C
InChI
InChI=1S/C10H12N6OS/c1-3-4-15-7-6(14(2)5-11-7)8-12-13-9(18)16(8)10(15)17/h5H,3-4H2,1-2H3,(H,13,18)
InChIKey
MHANBBVHSGNTAX-UHFFFAOYSA-N
Compound name
9-methyl-6-propyl-3-sulfanylidene-2H-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

264.0793 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.08658 159.8
[M+Na]+ 287.06852 177.0
[M-H]- 263.07202 159.4
[M+NH4]+ 282.11312 175.6
[M+K]+ 303.04246 170.4
[M+H-H2O]+ 247.07656 153.3
[M+HCOO]- 309.07750 174.5
[M+CH3COO]- 323.09315 172.5
[M+Na-2H]- 285.05397 161.3
[M]+ 264.07875 167.9
[M]- 264.07985 167.9
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

patents stripe