CID 2394022

730951-35-6

Structural Information

Molecular Formula
C14H16ClNO5S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)OCC=C)NC(=O)CCl
InChI
InChI=1S/C14H16ClNO5S/c1-4-6-21-14(19)11-8(3)10(13(18)20-5-2)12(22-11)16-9(17)7-15/h4H,1,5-7H2,2-3H3,(H,16,17)
InChIKey
YOFMEQOUFWTHOZ-UHFFFAOYSA-N
Compound name
4-O-ethyl 2-O-prop-2-enyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.04376 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.05104 177.5
[M+Na]+ 368.03298 184.9
[M-H]- 344.03648 181.6
[M+NH4]+ 363.07758 193.9
[M+K]+ 384.00692 180.9
[M+H-H2O]+ 328.04102 172.5
[M+HCOO]- 390.04196 191.0
[M+CH3COO]- 404.05761 209.6
[M+Na-2H]- 366.01843 173.2
[M]+ 345.04321 186.7
[M]- 345.04431 186.7
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.