CID 689542

60442-41-3

Structural Information

Molecular Formula
C13H16ClNO3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CCl
InChI
InChI=1S/C13H16ClNO3S/c1-2-18-13(17)11-8-5-3-4-6-9(8)19-12(11)15-10(16)7-14/h2-7H2,1H3,(H,15,16)
InChIKey
SYGWXPYGPAXVLL-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

301.05396 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06124 165.8
[M+Na]+ 324.04318 174.5
[M+NH4]+ 319.08778 173.7
[M+K]+ 340.01712 168.6
[M-H]- 300.04668 166.8
[M+Na-2H]- 322.02863 167.8
[M]+ 301.05341 167.7
[M]- 301.05451 167.7
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

patents stripe