CID 492377

4-benzyl-1,3-bis(ethoxymethyl)-2,6-dioxo-pyrimidine-5-carbonitrile

Structural Information

Molecular Formula
C18H21N3O4
SMILES
CCOCN1C(=C(C(=O)N(C1=O)COCC)C#N)CC2=CC=CC=C2
InChI
InChI=1S/C18H21N3O4/c1-3-24-12-20-16(10-14-8-6-5-7-9-14)15(11-19)17(22)21(18(20)23)13-25-4-2/h5-9H,3-4,10,12-13H2,1-2H3
InChIKey
HBSRDJVZTUAZRW-UHFFFAOYSA-N
Compound name
4-benzyl-1,3-bis(ethoxymethyl)-2,6-dioxopyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.1532 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16048 175.9
[M+Na]+ 366.14242 186.5
[M-H]- 342.14592 178.6
[M+NH4]+ 361.18702 185.4
[M+K]+ 382.11636 181.8
[M+H-H2O]+ 326.15046 159.4
[M+HCOO]- 388.15140 193.4
[M+CH3COO]- 402.16705 222.1
[M+Na-2H]- 364.12787 177.9
[M]+ 343.15265 177.0
[M]- 343.15375 177.0
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

No patent data available for this compound.