CID 16078728

Schembl5764699

Structural Information

Molecular Formula
C18H21ClN2O5S
SMILES
CCOC(=O)OCC1C(=C(NC(=S)N1)C)C(=O)OCCC2=CC(=CC=C2)Cl
InChI
InChI=1S/C18H21ClN2O5S/c1-3-24-18(23)26-10-14-15(11(2)20-17(27)21-14)16(22)25-8-7-12-5-4-6-13(19)9-12/h4-6,9,14H,3,7-8,10H2,1-2H3,(H2,20,21,27)
InChIKey
YOEBRZXMHKMAHQ-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)ethyl 4-(ethoxycarbonyloxymethyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

122
Patents

412.08597 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09325 190.9
[M+Na]+ 435.07519 196.7
[M-H]- 411.07869 191.8
[M+NH4]+ 430.11979 198.8
[M+K]+ 451.04913 190.4
[M+H-H2O]+ 395.08323 183.4
[M+HCOO]- 457.08417 195.5
[M+CH3COO]- 471.09982 215.1
[M+Na-2H]- 433.06064 187.1
[M]+ 412.08542 195.3
[M]- 412.08652 195.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe