CID 109915

1-imidazolidineacetic acid, 5-[(3-ethyl-2(3h)-benzoxazolylidene)ethylidene]-4-oxo-3-phenyl-2-thioxo-

Structural Information

Molecular Formula
C22H19N3O4S
SMILES
CCN1C2=CC=CC=C2OC1=CC=C3C(=O)N(C(=S)N3CC(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C22H19N3O4S/c1-2-23-16-10-6-7-11-18(16)29-19(23)13-12-17-21(28)25(15-8-4-3-5-9-15)22(30)24(17)14-20(26)27/h3-13H,2,14H2,1H3,(H,26,27)
InChIKey
MTTSAJTTXKHHJZ-UHFFFAOYSA-N
Compound name
2-[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

421.10962 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.11690 201.5
[M+Na]+ 444.09884 212.7
[M+NH4]+ 439.14344 206.1
[M+K]+ 460.07278 208.6
[M-H]- 420.10234 204.5
[M+Na-2H]- 442.08429 203.3
[M]+ 421.10907 204.1
[M]- 421.11017 204.1
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

patents stripe