CID 9570902

Acetic acid, (((1-(5-(4-ethylphenyl)-2-thienyl)ethylidene)amino)oxy)-, ethyl ester

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]+ 332.131476 180.6
[M+Na]+ 354.113418 186.9
[M-H]- 330.116924 188.7
[M+NH4]+ 349.158023 197.2
[M+K]+ 370.087358 183.7
[M+H-H2O]+ 314.121460 172.8
[M+HCOO]- 376.122401 200.7
[M+CH3COO]- 390.138051 212.0
[M+Na-2H]- 352.098866 178.6
[M]+ 331.12365142 187.6
[M]- 331.12474858 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.