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]+ 324.04558 173.6
[M+Na]+ 346.02752 181.5
[M-H]- 322.03102 180.9
[M+NH4]+ 341.07212 190.8
[M+K]+ 362.00146 176.4
[M+H-H2O]+ 306.03556 167.6
[M+HCOO]- 368.03650 188.8
[M+CH3COO]- 382.05215 204.2
[M+Na-2H]- 344.01297 172.3
[M]+ 323.03775 179.9
[M]- 323.03885 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.