CID 114607

13033-91-5

Structural Information

Molecular Formula
C22H21N3O2S
SMILES
CCN1C2=CC=CC=C2OC1=CC=C3C(=O)N(C(=S)N3C4=CC=CC=C4)CC
InChI
InChI=1S/C22H21N3O2S/c1-3-23-17-12-8-9-13-19(17)27-20(23)15-14-18-21(26)24(4-2)22(28)25(18)16-10-6-5-7-11-16/h5-15H,3-4H2,1-2H3
InChIKey
JAFSZVFUWRLSPS-UHFFFAOYSA-N
Compound name
3-ethyl-5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1-phenyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

391.13544 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.14272 197.6
[M+Na]+ 414.12466 207.8
[M-H]- 390.12816 205.8
[M+NH4]+ 409.16926 209.6
[M+K]+ 430.09860 200.8
[M+H-H2O]+ 374.13270 189.8
[M+HCOO]- 436.13364 209.6
[M+CH3COO]- 450.14929 207.3
[M+Na-2H]- 412.11011 191.3
[M]+ 391.13489 200.1
[M]- 391.13599 200.1
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