CID 453718

3'-meocohept

Structural Information

Molecular Formula
C16H18N2O6S
SMILES
CC1=C(N(C(=O)NC1=O)COCCO)SC2=CC=CC(=C2)C(=O)OC
InChI
InChI=1S/C16H18N2O6S/c1-10-13(20)17-16(22)18(9-24-7-6-19)14(10)25-12-5-3-4-11(8-12)15(21)23-2/h3-5,8,19H,6-7,9H2,1-2H3,(H,17,20,22)
InChIKey
CIYFZXLBQJIJHC-UHFFFAOYSA-N
Compound name
methyl 3-[3-(2-hydroxyethoxymethyl)-5-methyl-2,6-dioxopyrimidin-4-yl]sulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

366.08856 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.09584 180.7
[M+Na]+ 389.07778 189.4
[M-H]- 365.08128 182.8
[M+NH4]+ 384.12238 189.7
[M+K]+ 405.05172 184.4
[M+H-H2O]+ 349.08582 172.0
[M+HCOO]- 411.08676 194.2
[M+CH3COO]- 425.10241 209.0
[M+Na-2H]- 387.06323 180.0
[M]+ 366.08801 187.5
[M]- 366.08911 187.5
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.