CID 13507105

103365-69-1

Structural Information

Molecular Formula
C6H8N2O4
SMILES
CN1C(=O)C[C@H](NC1=O)C(=O)O
InChI
InChI=1S/C6H8N2O4/c1-8-4(9)2-3(5(10)11)7-6(8)12/h3H,2H2,1H3,(H,7,12)(H,10,11)/t3-/m0/s1
InChIKey
GWHDGNNXTNENIF-VKHMYHEASA-N
Compound name
(4S)-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

172.0484 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.055676 133.4
[M+Na]+ 195.037618 141.4
[M-H]- 171.041124 131.8
[M+NH4]+ 190.082223 149.8
[M+K]+ 211.011558 139.6
[M+H-H2O]+ 155.045660 127.5
[M+HCOO]- 217.046601 149.4
[M+CH3COO]- 231.062251 173.9
[M+Na-2H]- 193.023066 136.0
[M]+ 172.04785142 129.5
[M]- 172.04894858 129.5
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