CID 170528

41504-42-1

Structural Information

Molecular Formula
C18H19N3O2S
SMILES
CCN1C2=CC=CC=C2OC1=CC=C3C(=O)N(C(=S)N3C)CC=C
InChI
InChI=1S/C18H19N3O2S/c1-4-12-21-17(22)14(19(3)18(21)24)10-11-16-20(5-2)13-8-6-7-9-15(13)23-16/h4,6-11H,1,5,12H2,2-3H3
InChIKey
NQIIEHSSQQTWHL-UHFFFAOYSA-N
Compound name
5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1-methyl-3-prop-2-enyl-2-sulfanylideneimidazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

341.1198 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.12708 184.4
[M+Na]+ 364.10902 195.1
[M-H]- 340.11252 189.4
[M+NH4]+ 359.15362 198.8
[M+K]+ 380.08296 188.9
[M+H-H2O]+ 324.11706 177.9
[M+HCOO]- 386.11800 196.3
[M+CH3COO]- 400.13365 210.5
[M+Na-2H]- 362.09447 178.1
[M]+ 341.11925 187.3
[M]- 341.12035 187.3
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