CID 489892

2-[[4-[(5-bromo-2,4-dioxo-pyrimidin-1-yl)methyl]triazol-1-yl]methoxy]ethyl acetate

Structural Information

Molecular Formula
C12H14BrN5O5
SMILES
CC(=O)OCCOCN1C=C(N=N1)CN2C=C(C(=O)NC2=O)Br
InChI
InChI=1S/C12H14BrN5O5/c1-8(19)23-3-2-22-7-18-5-9(15-16-18)4-17-6-10(13)11(20)14-12(17)21/h5-6H,2-4,7H2,1H3,(H,14,20,21)
InChIKey
RPRAIHDRKOLETA-UHFFFAOYSA-N
Compound name
2-[[4-[(5-bromo-2,4-dioxopyrimidin-1-yl)methyl]triazol-1-yl]methoxy]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.01782 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.02510 168.2
[M+Na]+ 410.00704 180.9
[M-H]- 386.01054 171.0
[M+NH4]+ 405.05164 178.5
[M+K]+ 425.98098 169.4
[M+H-H2O]+ 370.01508 165.1
[M+HCOO]- 432.01602 184.3
[M+CH3COO]- 446.03167 209.3
[M+Na-2H]- 407.99249 172.0
[M]+ 387.01727 191.8
[M]- 387.01837 191.8
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.