CID 135446853

Chembl108196

Structural Information

Molecular Formula
C19H18N2O3S
SMILES
CC1=C(N=C(NC1=O)SCC(=O)OC)CC2=CC=CC3=CC=CC=C32
InChI
InChI=1S/C19H18N2O3S/c1-12-16(20-19(21-18(12)23)25-11-17(22)24-2)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10-11H2,1-2H3,(H,20,21,23)
InChIKey
JPRVIOLDDZSIDH-UHFFFAOYSA-N
Compound name
methyl 2-[[5-methyl-4-(naphthalen-1-ylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.10382 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.11110 181.8
[M+Na]+ 377.09304 190.9
[M-H]- 353.09654 185.7
[M+NH4]+ 372.13764 193.1
[M+K]+ 393.06698 184.2
[M+H-H2O]+ 337.10108 172.8
[M+HCOO]- 399.10202 195.0
[M+CH3COO]- 413.11767 210.7
[M+Na-2H]- 375.07849 183.7
[M]+ 354.10327 186.4
[M]- 354.10437 186.4
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.