CID 6480423

1-[(z)-4-(benzyloxy)-2-butenyl]thymine

Structural Information

Molecular Formula
C16H16N2O4
SMILES
CC1=CN(C(=O)NC1=O)C/C=C/COC(=O)C2=CC=CC=C2
InChI
InChI=1S/C16H16N2O4/c1-12-11-18(16(21)17-14(12)19)9-5-6-10-22-15(20)13-7-3-2-4-8-13/h2-8,11H,9-10H2,1H3,(H,17,19,21)/b6-5+
InChIKey
BHBWPKZQOWJAGH-AATRIKPKSA-N
Compound name
[(E)-4-(5-methyl-2,4-dioxopyrimidin-1-yl)but-2-enyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.111 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11828 167.3
[M+Na]+ 323.10022 176.0
[M-H]- 299.10372 170.3
[M+NH4]+ 318.14482 179.0
[M+K]+ 339.07416 170.8
[M+H-H2O]+ 283.10826 158.2
[M+HCOO]- 345.10920 187.4
[M+CH3COO]- 359.12485 199.2
[M+Na-2H]- 321.08567 170.6
[M]+ 300.11045 169.5
[M]- 300.11155 169.5
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

No patent data available for this compound.