CID 2726820

685123-96-0

Structural Information

Molecular Formula
C8H11N3S
SMILES
CC1=C2CSCCC2=NC(=N1)N
InChI
InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)
InChIKey
ONZWAEXRMZGFAN-UHFFFAOYSA-N
Compound name
4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

181.06737 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.074646 135.0
[M+Na]+ 204.056588 143.8
[M-H]- 180.060094 136.4
[M+NH4]+ 199.101193 153.8
[M+K]+ 220.030528 140.0
[M+H-H2O]+ 164.064630 128.3
[M+HCOO]- 226.065571 149.6
[M+CH3COO]- 240.081221 147.4
[M+Na-2H]- 202.042036 140.1
[M]+ 181.06682142 133.0
[M]- 181.06791858 133.0
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