CID 3153551

617698-49-4

Structural Information

Molecular Formula
C20H22N2O6S
SMILES
CCC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OC)C3=CC(=C(C=C3)OC(=O)C)OC
InChI
InChI=1S/C20H22N2O6S/c1-6-15-18(24)22-17(16(19(25)27-5)10(2)21-20(22)29-15)12-7-8-13(28-11(3)23)14(9-12)26-4/h7-9,15,17H,6H2,1-5H3
InChIKey
KNWAKBGUWLXKFF-UHFFFAOYSA-N
Compound name
methyl 5-(4-acetyloxy-3-methoxyphenyl)-2-ethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.11984 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.12712 196.5
[M+Na]+ 441.10906 205.0
[M-H]- 417.11256 202.2
[M+NH4]+ 436.15366 207.9
[M+K]+ 457.08300 202.1
[M+H-H2O]+ 401.11710 189.0
[M+HCOO]- 463.11804 208.4
[M+CH3COO]- 477.13369 226.3
[M+Na-2H]- 439.09451 191.7
[M]+ 418.11929 205.8
[M]- 418.12039 205.8
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

No patent data available for this compound.