CID 35747

5-allyl-1,3-bis(methoxymethyl)-5-(1-methylbutyl)barbituric acid

Structural Information

Molecular Formula
C16H26N2O5
SMILES
CCCC(C)C1(C(=O)N(C(=O)N(C1=O)COC)COC)CC=C
InChI
InChI=1S/C16H26N2O5/c1-6-8-12(3)16(9-7-2)13(19)17(10-22-4)15(21)18(11-23-5)14(16)20/h7,12H,2,6,8-11H2,1,3-5H3
InChIKey
MRMGFENVCXUPLL-UHFFFAOYSA-N
Compound name
1,3-bis(methoxymethyl)-5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.18417 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19145 171.9
[M+Na]+ 349.17339 179.4
[M-H]- 325.17689 172.4
[M+NH4]+ 344.21799 186.0
[M+K]+ 365.14733 177.6
[M+H-H2O]+ 309.18143 165.5
[M+HCOO]- 371.18237 188.1
[M+CH3COO]- 385.19802 212.3
[M+Na-2H]- 347.15884 171.3
[M]+ 326.18362 177.5
[M]- 326.18472 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe