CID 453704

3'-ihept

Structural Information

Molecular Formula
C14H15IN2O4S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC(=CC=C2)I
InChI
InChI=1S/C14H15IN2O4S/c1-9-12(19)16-14(20)17(8-21-6-5-18)13(9)22-11-4-2-3-10(15)7-11/h2-4,7,18H,5-6,8H2,1H3,(H,16,19,20)
InChIKey
IMZNGHOLZIVECC-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethoxymethyl)-6-(3-iodophenyl)sulfanyl-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

433.97974 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.98702 181.7
[M+Na]+ 456.96896 184.3
[M-H]- 432.97246 176.8
[M+NH4]+ 452.01356 188.1
[M+K]+ 472.94290 184.1
[M+H-H2O]+ 416.97700 169.8
[M+HCOO]- 478.97794 191.3
[M+CH3COO]- 492.99359 209.1
[M+Na-2H]- 454.95441 170.4
[M]+ 433.97919 183.3
[M]- 433.98029 183.3
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.