CID 3095875

617698-55-2

Structural Information

Molecular Formula
C18H20N2O4S
SMILES
CCC1C(=O)N2C(C(=C(N=C2S1)C)C(=O)OC)C3=CC=C(C=C3)OC
InChI
InChI=1S/C18H20N2O4S/c1-5-13-16(21)20-15(11-6-8-12(23-3)9-7-11)14(17(22)24-4)10(2)19-18(20)25-13/h6-9,13,15H,5H2,1-4H3
InChIKey
AHVRYPIGDKCUJM-UHFFFAOYSA-N
Compound name
methyl 2-ethyl-5-(4-methoxyphenyl)-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

360.11438 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.121656 183.9
[M+Na]+ 383.103598 193.3
[M-H]- 359.107104 189.6
[M+NH4]+ 378.148203 198.0
[M+K]+ 399.077538 189.3
[M+H-H2O]+ 343.111640 176.4
[M+HCOO]- 405.112581 197.1
[M+CH3COO]- 419.128231 215.2
[M+Na-2H]- 381.089046 180.9
[M]+ 360.11383142 190.6
[M]- 360.11492858 190.6
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.