CID 5744112

Brn 4515671

Structural Information

Molecular Formula
C18H21NO3S
SMILES
CCOC(=O)C(C)O/N=C(/C)\C1=CC=C(S1)C2=CC=C(C=C2)C
InChI
InChI=1S/C18H21NO3S/c1-5-21-18(20)14(4)22-19-13(3)16-10-11-17(23-16)15-8-6-12(2)7-9-15/h6-11,14H,5H2,1-4H3/b19-13-
InChIKey
ZTODSPKTRYNHNA-UYRXBGFRSA-N
Compound name
ethyl 2-[(Z)-1-[5-(4-methylphenyl)thiophen-2-yl]ethylideneamino]oxypropanoate
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 180.8
[M+Na]+ 354.11342 186.7
[M-H]- 330.11692 189.0
[M+NH4]+ 349.15802 197.3
[M+K]+ 370.08736 184.1
[M+H-H2O]+ 314.12146 173.1
[M+HCOO]- 376.12240 199.9
[M+CH3COO]- 390.13805 212.8
[M+Na-2H]- 352.09887 177.7
[M]+ 331.12365 187.2
[M]- 331.12475 187.2
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.