CID 135399116

5536-40-3

Structural Information

Molecular Formula
C8H10N2O3
SMILES
CC1=C(C(=O)NC(=N1)C)CC(=O)O
InChI
InChI=1S/C8H10N2O3/c1-4-6(3-7(11)12)8(13)10-5(2)9-4/h3H2,1-2H3,(H,11,12)(H,9,10,13)
InChIKey
VOOQEOLOKRTHEB-UHFFFAOYSA-N
Compound name
2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24
Patents

182.06914 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.076416 136.2
[M+Na]+ 205.058358 146.2
[M-H]- 181.061864 135.4
[M+NH4]+ 200.102963 152.6
[M+K]+ 221.032298 143.3
[M+H-H2O]+ 165.066400 129.9
[M+HCOO]- 227.067341 155.5
[M+CH3COO]- 241.082991 177.5
[M+Na-2H]- 203.043806 140.6
[M]+ 182.06859142 136.5
[M]- 182.06968858 136.5
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