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 167.5
[M+Na]+ 324.04318 174.1
[M-H]- 300.04668 171.6
[M+NH4]+ 319.08778 186.7
[M+K]+ 340.01712 169.9
[M+H-H2O]+ 284.05122 162.9
[M+HCOO]- 346.05216 178.7
[M+CH3COO]- 360.06781 200.9
[M+Na-2H]- 322.02863 166.4
[M]+ 301.05341 171.6
[M]- 301.05451 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe