CID 135408968

Nsc650995

Structural Information

Molecular Formula
C9H10N4OS
SMILES
CC1=C(N=C2C(=N1)C(=O)NC(=N2)SC)C
InChI
InChI=1S/C9H10N4OS/c1-4-5(2)11-7-6(10-4)8(14)13-9(12-7)15-3/h1-3H3,(H,11,12,13,14)
InChIKey
SGBPOWRTGPTLQG-UHFFFAOYSA-N
Compound name
6,7-dimethyl-2-methylsulfanyl-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.05753 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06481 147.2
[M+Na]+ 245.04675 160.1
[M-H]- 221.05025 146.3
[M+NH4]+ 240.09135 162.1
[M+K]+ 261.02069 154.4
[M+H-H2O]+ 205.05479 139.9
[M+HCOO]- 267.05573 160.1
[M+CH3COO]- 281.07138 159.3
[M+Na-2H]- 243.03220 151.9
[M]+ 222.05698 150.6
[M]- 222.05808 150.6
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.