CID 2867550

306969-41-5

Structural Information

Molecular Formula
C23H20N2O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=O)C3C(N(OC3C2=O)C4=CC=CC=C4)C5=CC=CS5
InChI
InChI=1S/C23H20N2O4S/c1-2-28-17-12-10-15(11-13-17)24-22(26)19-20(18-9-6-14-30-18)25(29-21(19)23(24)27)16-7-4-3-5-8-16/h3-14,19-21H,2H2,1H3
InChIKey
ZPZGLGQNLNPWBX-UHFFFAOYSA-N
Compound name
5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

4
Patents

420.11438 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.12166 199.4
[M+Na]+ 443.10360 209.1
[M-H]- 419.10710 213.1
[M+NH4]+ 438.14820 212.9
[M+K]+ 459.07754 205.3
[M+H-H2O]+ 403.11164 193.3
[M+HCOO]- 465.11258 214.9
[M+CH3COO]- 479.12823 210.3
[M+Na-2H]- 441.08905 192.8
[M]+ 420.11383 204.9
[M]- 420.11493 204.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe