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]+ 344.160476 175.9
[M+Na]+ 366.142418 186.5
[M-H]- 342.145924 178.6
[M+NH4]+ 361.187023 185.4
[M+K]+ 382.116358 181.8
[M+H-H2O]+ 326.150460 159.4
[M+HCOO]- 388.151401 193.4
[M+CH3COO]- 402.167051 222.1
[M+Na-2H]- 364.127866 177.9
[M]+ 343.15265142 177.0
[M]- 343.15374858 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.