CID 3035161

Einecs 247-376-4

Structural Information

Molecular Formula
C18H14N2O2S2
SMILES
CCN\1C2=CC=CC=C2O/C1=C/3\C(=O)N(C(=S)S3)C4=CC=CC=C4
InChI
InChI=1S/C18H14N2O2S2/c1-2-19-13-10-6-7-11-14(13)22-17(19)15-16(21)20(18(23)24-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3/b17-15+
InChIKey
NZXOOVIFUOKSNY-BMRADRMJSA-N
Compound name
(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

99
Patents

354.04968 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.056956 181.7
[M+Na]+ 377.038898 193.3
[M-H]- 353.042404 191.4
[M+NH4]+ 372.083503 197.1
[M+K]+ 393.012838 187.4
[M+H-H2O]+ 337.046940 176.5
[M+HCOO]- 399.047881 191.7
[M+CH3COO]- 413.063531 193.0
[M+Na-2H]- 375.024346 177.4
[M]+ 354.04913142 184.4
[M]- 354.05022858 184.4
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