CID 135406834

2-(methylthio)pteridin-4(1h)-one

Structural Information

Molecular Formula
C7H6N4OS
SMILES
CSC1=NC2=NC=CN=C2C(=O)N1
InChI
InChI=1S/C7H6N4OS/c1-13-7-10-5-4(6(12)11-7)8-2-3-9-5/h2-3H,1H3,(H,9,10,11,12)
InChIKey
XGXBEYPTWXSMTE-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-3H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

194.02623 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03351 137.4
[M+Na]+ 217.01545 149.5
[M-H]- 193.01895 136.1
[M+NH4]+ 212.06005 152.9
[M+K]+ 232.98939 144.3
[M+H-H2O]+ 177.02349 130.0
[M+HCOO]- 239.02443 151.1
[M+CH3COO]- 253.04008 149.7
[M+Na-2H]- 215.00090 144.6
[M]+ 194.02568 139.3
[M]- 194.02678 139.3
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