CID 3079030

Brn 3629614

Structural Information

Molecular Formula

C₁₄H₁₃N₃O₅S

SMILES

CCOC(=O)CSC1=NC=NC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C14H13N3O5S/c1-2-21-14(18)8-23-13-7-12(15-9-16-13)22-11-5-3-10(4-6-11)17(19)20/h3-7,9H,2,8H2,1H3

InChIKey

ULDSULJNVTWECZ-UHFFFAOYSA-N

Compound name

ethyl 2-[6-(4-nitrophenoxy)pyrimidin-4-yl]sulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.0576 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	336.064876	172.5
[M+Na]+	358.046818	178.4
[M-H]-	334.050324	176.7
[M+NH4]+	353.091423	182.5
[M+K]+	374.020758	170.9
[M+H-H2O]+	318.054860	167.3
[M+HCOO]-	380.055801	189.8
[M+CH3COO]-	394.071451	200.1
[M+Na-2H]-	356.032266	177.5
[M]+	335.05705142	176.0
[M]-	335.05814858	176.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.