CID 453711

4'-no2hept

Structural Information

Molecular Formula
C14H15N3O6S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H15N3O6S/c1-9-12(19)15-14(20)16(8-23-7-6-18)13(9)24-11-4-2-10(3-5-11)17(21)22/h2-5,18H,6-8H2,1H3,(H,15,19,20)
InChIKey
DMIJQUAVCBQQQV-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-5-methyl-6-(4-nitrophenyl)sulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

353.06815 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07543 175.1
[M+Na]+ 376.05737 182.6
[M-H]- 352.06087 177.4
[M+NH4]+ 371.10197 183.6
[M+K]+ 392.03131 172.8
[M+H-H2O]+ 336.06541 170.7
[M+HCOO]- 398.06635 190.5
[M+CH3COO]- 412.08200 200.1
[M+Na-2H]- 374.04282 178.7
[M]+ 353.06760 177.4
[M]- 353.06870 177.4
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.