CID 453705

3'-no2hept

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
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

patents stripe