CID 2410068

731820-85-2

Structural Information

Molecular Formula
C16H16ClNO3S
SMILES
CCOC(=O)C1=C(SC(=C1C)C2=CC=CC=C2)NC(=O)CCl
InChI
InChI=1S/C16H16ClNO3S/c1-3-21-16(20)13-10(2)14(11-7-5-4-6-8-11)22-15(13)18-12(19)9-17/h4-8H,3,9H2,1-2H3,(H,18,19)
InChIKey
JRIAVAAJDOINCD-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-4-methyl-5-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.05396 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.061236 177.7
[M+Na]+ 360.043178 185.9
[M-H]- 336.046684 185.1
[M+NH4]+ 355.087783 194.6
[M+K]+ 376.017118 180.6
[M+H-H2O]+ 320.051220 171.7
[M+HCOO]- 382.052161 192.4
[M+CH3COO]- 396.067811 208.4
[M+Na-2H]- 358.028626 175.3
[M]+ 337.05341142 184.7
[M]- 337.05450858 184.7
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.