CID 9570902

Brn 4513080

Structural Information

Molecular Formula
C18H21NO3S
SMILES
CCC1=CC=C(C=C1)C2=CC=C(S2)/C(=N/OCC(=O)OCC)/C
InChI
InChI=1S/C18H21NO3S/c1-4-14-6-8-15(9-7-14)17-11-10-16(23-17)13(3)19-22-12-18(20)21-5-2/h6-11H,4-5,12H2,1-3H3/b19-13+
InChIKey
KCACPLAOBUNUNU-CPNJWEJPSA-N
Compound name
ethyl 2-[(E)-1-[5-(4-ethylphenyl)thiophen-2-yl]ethylideneamino]oxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.1242 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.13148 180.6
[M+Na]+ 354.11342 186.9
[M-H]- 330.11692 188.7
[M+NH4]+ 349.15802 197.2
[M+K]+ 370.08736 183.7
[M+H-H2O]+ 314.12146 172.8
[M+HCOO]- 376.12240 200.7
[M+CH3COO]- 390.13805 212.0
[M+Na-2H]- 352.09887 178.6
[M]+ 331.12365 187.6
[M]- 331.12475 187.6
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.