CID 2394023

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

Structural Information

Molecular Formula
C15H14ClNO3S
SMILES
CCOC(=O)C1=C(C=C(S1)C2=CC=CC=C2)NC(=O)CCl
InChI
InChI=1S/C15H14ClNO3S/c1-2-20-15(19)14-11(17-13(18)9-16)8-12(21-14)10-6-4-3-5-7-10/h3-8H,2,9H2,1H3,(H,17,18)
InChIKey
DNNFQRZAVJIYQW-UHFFFAOYSA-N
Compound name
ethyl 3-[(2-chloroacetyl)amino]-5-phenylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.0383 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.045576 173.6
[M+Na]+ 346.027518 181.5
[M-H]- 322.031024 180.9
[M+NH4]+ 341.072123 190.8
[M+K]+ 362.001458 176.4
[M+H-H2O]+ 306.035560 167.6
[M+HCOO]- 368.036501 188.8
[M+CH3COO]- 382.052151 204.2
[M+Na-2H]- 344.012966 172.3
[M]+ 323.03775142 179.9
[M]- 323.03884858 179.9
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.