CID 3074596

4h-thieno(2',3':4,5)pyrimido(2,1-b)benzoxazole-2-carboxylic acid, 3-methyl-4-oxo-, ethyl ester

Structural Information

Molecular Formula
C16H12N2O4S
SMILES
CCOC(=O)C1=C(C2=C(S1)N=C3N(C2=O)C4=CC=CC=C4O3)C
InChI
InChI=1S/C16H12N2O4S/c1-3-21-15(20)12-8(2)11-13(23-12)17-16-18(14(11)19)9-6-4-5-7-10(9)22-16/h4-7H,3H2,1-2H3
InChIKey
INYMWDTXVBXBRX-UHFFFAOYSA-N
Compound name
ethyl 14-methyl-16-oxo-8-oxa-12-thia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.059076 172.6
[M+Na]+ 351.041018 187.8
[M-H]- 327.044524 179.9
[M+NH4]+ 346.085623 191.2
[M+K]+ 367.014958 184.6
[M+H-H2O]+ 311.049060 167.7
[M+HCOO]- 373.050001 190.6
[M+CH3COO]- 387.065651 186.6
[M+Na-2H]- 349.026466 175.9
[M]+ 328.05125142 185.8
[M]- 328.05234858 185.8
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.