CID 1639298

Ethyl 2-(3-chloropropanamido)-5-methyl-4-phenylthiophene-3-carboxylate

Structural Information

Molecular Formula
C17H18ClNO3S
SMILES
CCOC(=O)C1=C(SC(=C1C2=CC=CC=C2)C)NC(=O)CCCl
InChI
InChI=1S/C17H18ClNO3S/c1-3-22-17(21)15-14(12-7-5-4-6-8-12)11(2)23-16(15)19-13(20)9-10-18/h4-8H,3,9-10H2,1-2H3,(H,19,20)
InChIKey
GOUAWPJRZXFRAN-UHFFFAOYSA-N
Compound name
ethyl 2-(3-chloropropanoylamino)-5-methyl-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

351.06958 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.07686 182.1
[M+Na]+ 374.05880 189.9
[M-H]- 350.06230 189.4
[M+NH4]+ 369.10340 198.5
[M+K]+ 390.03274 184.5
[M+H-H2O]+ 334.06684 176.0
[M+HCOO]- 396.06778 196.6
[M+CH3COO]- 410.08343 211.3
[M+Na-2H]- 372.04425 179.3
[M]+ 351.06903 189.5
[M]- 351.07013 189.5
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.