CID 453723

3'-cnhept

Structural Information

Molecular Formula
C15H15N3O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)C#N
InChI
InChI=1S/C15H15N3O4S/c1-10-13(20)17-15(21)18(9-22-6-5-19)14(10)23-12-4-2-3-11(7-12)8-16/h2-4,7,19H,5-6,9H2,1H3,(H,17,20,21)
InChIKey
WYTLWIIWRNMZTJ-UHFFFAOYSA-N
Compound name
3-[3-(2-hydroxyethoxymethyl)-5-methyl-2,6-dioxopyrimidin-4-yl]sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

333.07834 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08562 176.7
[M+Na]+ 356.06756 187.8
[M-H]- 332.07106 178.1
[M+NH4]+ 351.11216 186.1
[M+K]+ 372.04150 182.0
[M+H-H2O]+ 316.07560 162.0
[M+HCOO]- 378.07654 187.8
[M+CH3COO]- 392.09219 213.2
[M+Na-2H]- 354.05301 176.7
[M]+ 333.07779 175.7
[M]- 333.07889 175.7
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.