CID 3003835

Nsc 116523

Structural Information

Molecular Formula
C7H9N3S
SMILES
CC1C2=C(CN1)C(=S)N=CN2
InChI
InChI=1S/C7H9N3S/c1-4-6-5(2-8-4)7(11)10-3-9-6/h3-4,8H,2H2,1H3,(H,9,10,11)
InChIKey
LCKSTGZYVZCLND-UHFFFAOYSA-N
Compound name
7-methyl-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.05171 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.05899 132.9
[M+Na]+ 190.04093 143.8
[M-H]- 166.04443 131.6
[M+NH4]+ 185.08553 152.3
[M+K]+ 206.01487 138.6
[M+H-H2O]+ 150.04897 127.1
[M+HCOO]- 212.04991 145.7
[M+CH3COO]- 226.06556 145.4
[M+Na-2H]- 188.02638 135.9
[M]+ 167.05116 130.8
[M]- 167.05226 130.8
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.