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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.06488 172.5
[M+Na]+ 358.04682 178.4
[M-H]- 334.05032 176.7
[M+NH4]+ 353.09142 182.5
[M+K]+ 374.02076 170.9
[M+H-H2O]+ 318.05486 167.3
[M+HCOO]- 380.05580 189.8
[M+CH3COO]- 394.07145 200.1
[M+Na-2H]- 356.03227 177.5
[M]+ 335.05705 176.0
[M]- 335.05815 176.0
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.