CID 22110086

Ethyl 5-(2-chloroacetamido)-3-methylthiophene-2-carboxylate

Structural Information

Molecular Formula
C10H12ClNO3S
SMILES
CCOC(=O)C1=C(C=C(S1)NC(=O)CCl)C
InChI
InChI=1S/C10H12ClNO3S/c1-3-15-10(14)9-6(2)4-8(16-9)12-7(13)5-11/h4H,3,5H2,1-2H3,(H,12,13)
InChIKey
AJXUXSZIUVZKPC-UHFFFAOYSA-N
Compound name
ethyl 5-[(2-chloroacetyl)amino]-3-methylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.02264 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.02992 156.8
[M+Na]+ 284.01186 165.3
[M-H]- 260.01536 161.1
[M+NH4]+ 279.05646 176.8
[M+K]+ 299.98580 161.7
[M+H-H2O]+ 244.01990 152.1
[M+HCOO]- 306.02084 171.8
[M+CH3COO]- 320.03649 193.8
[M+Na-2H]- 281.99731 155.4
[M]+ 261.02209 163.3
[M]- 261.02319 163.3
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.