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]+ 329.05908 172.6
[M+Na]+ 351.04102 187.8
[M-H]- 327.04452 179.9
[M+NH4]+ 346.08562 191.2
[M+K]+ 367.01496 184.6
[M+H-H2O]+ 311.04906 167.7
[M+HCOO]- 373.05000 190.6
[M+CH3COO]- 387.06565 186.6
[M+Na-2H]- 349.02647 175.9
[M]+ 328.05125 185.8
[M]- 328.05235 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.