CID 2384450

565191-90-4

Structural Information

Molecular Formula
C12H16ClNO3S
SMILES
CCC1=C(SC(=C1C(=O)OCC)NC(=O)CCl)C
InChI
InChI=1S/C12H16ClNO3S/c1-4-8-7(3)18-11(14-9(15)6-13)10(8)12(16)17-5-2/h4-6H2,1-3H3,(H,14,15)
InChIKey
IFWWAPSENGVWCY-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.05396 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.06124 165.1
[M+Na]+ 312.04318 173.5
[M-H]- 288.04668 169.4
[M+NH4]+ 307.08778 184.2
[M+K]+ 328.01712 169.5
[M+H-H2O]+ 272.05122 160.4
[M+HCOO]- 334.05216 179.4
[M+CH3COO]- 348.06781 200.9
[M+Na-2H]- 310.02863 162.2
[M]+ 289.05341 172.7
[M]- 289.05451 172.7
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.