CID 18058

Thymine glycol

Structural Information

Molecular Formula
C5H8N2O4
SMILES
CC1(C(NC(=O)NC1=O)O)O
InChI
InChI=1S/C5H8N2O4/c1-5(11)2(8)6-4(10)7-3(5)9/h2,8,11H,1H3,(H2,6,7,9,10)
InChIKey
GUKSGXOLJNWRLZ-UHFFFAOYSA-N
Compound name
5,6-dihydroxy-5-methyl-1,3-diazinane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

188
References

1477
Patents

160.0484 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05568 132.1
[M+Na]+ 183.03762 140.6
[M-H]- 159.04112 128.1
[M+NH4]+ 178.08222 149.7
[M+K]+ 199.01156 137.7
[M+H-H2O]+ 143.04566 127.6
[M+HCOO]- 205.04660 146.1
[M+CH3COO]- 219.06225 165.7
[M+Na-2H]- 181.02307 136.6
[M]+ 160.04785 125.8
[M]- 160.04895 125.8
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