CID 489891

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

Structural Information

Molecular Formula
C12H14ClN5O5
SMILES
CC(=O)OCCOCN1C=C(N=N1)CN2C=C(C(=O)NC2=O)Cl
InChI
InChI=1S/C12H14ClN5O5/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
HDJHFCCDFDTISD-UHFFFAOYSA-N
Compound name
2-[[4-[(5-chloro-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

343.06836 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.07564 170.8
[M+Na]+ 366.05758 181.5
[M-H]- 342.06108 170.6
[M+NH4]+ 361.10218 179.3
[M+K]+ 382.03152 176.8
[M+H-H2O]+ 326.06562 160.8
[M+HCOO]- 388.06656 184.0
[M+CH3COO]- 402.08221 204.4
[M+Na-2H]- 364.04303 172.4
[M]+ 343.06781 177.9
[M]- 343.06891 177.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.