CID 81874

5-isopropylbarbituric acid

Structural Information

Molecular Formula
C7H10N2O3
SMILES
CC(C)C1C(=O)NC(=O)NC1=O
InChI
InChI=1S/C7H10N2O3/c1-3(2)4-5(10)8-7(12)9-6(4)11/h3-4H,1-2H3,(H2,8,9,10,11,12)
InChIKey
GFPIGNBQTXNNAG-UHFFFAOYSA-N
Compound name
5-propan-2-yl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

695
Patents

170.06914 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.076416 135.5
[M+Na]+ 193.058358 143.2
[M-H]- 169.061864 133.7
[M+NH4]+ 188.102963 152.0
[M+K]+ 209.032298 140.6
[M+H-H2O]+ 153.066400 129.5
[M+HCOO]- 215.067341 150.9
[M+CH3COO]- 229.082991 174.7
[M+Na-2H]- 191.043806 137.4
[M]+ 170.06859142 130.4
[M]- 170.06968858 130.4
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