CID 5355833

6,7-dimethyl-4-hydroxy-2-mercaptopteridine

Structural Information

Molecular Formula
C8H8N4OS
SMILES
CC1=C(N=C2C(=N1)C(=O)NC(=S)N2)C
InChI
InChI=1S/C8H8N4OS/c1-3-4(2)10-6-5(9-3)7(13)12-8(14)11-6/h1-2H3,(H2,10,11,12,13,14)
InChIKey
FMPVXDGAZOSEMT-UHFFFAOYSA-N
Compound name
6,7-dimethyl-2-sulfanylidene-1H-pteridin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1
Patents

208.04189 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.049166 143.1
[M+Na]+ 231.031108 156.3
[M-H]- 207.034614 141.0
[M+NH4]+ 226.075713 157.8
[M+K]+ 247.005048 149.3
[M+H-H2O]+ 191.039150 136.4
[M+HCOO]- 253.040091 155.0
[M+CH3COO]- 267.055741 154.9
[M+Na-2H]- 229.016556 147.8
[M]+ 208.04134142 143.7
[M]- 208.04243858 143.7
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