CID 112559

Einecs 263-872-3

Structural Information

Molecular Formula
C21H26N2O3S
SMILES
CCCCCCCN1C(=O)C(=CC=C2N(C3=CC=CC=C3O2)CC)OC1=S
InChI
InChI=1S/C21H26N2O3S/c1-3-5-6-7-10-15-23-20(24)18(26-21(23)27)13-14-19-22(4-2)16-11-8-9-12-17(16)25-19/h8-9,11-14H,3-7,10,15H2,1-2H3
InChIKey
MYVBWGAQWCPQTP-UHFFFAOYSA-N
Compound name
5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-heptyl-2-sulfanylidene-1,3-oxazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.1664 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.17368 197.1
[M+Na]+ 409.15562 205.3
[M-H]- 385.15912 203.2
[M+NH4]+ 404.20022 209.5
[M+K]+ 425.12956 200.6
[M+H-H2O]+ 369.16366 190.9
[M+HCOO]- 431.16460 208.6
[M+CH3COO]- 445.18025 218.4
[M+Na-2H]- 407.14107 191.2
[M]+ 386.16585 202.7
[M]- 386.16695 202.7
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.