CID 4339534

519016-74-1

Structural Information

Molecular Formula
C15H20ClNO3S
SMILES
CC1CCC2=C(C1)SC(=C2C(=O)OC(C)C)NC(=O)CCl
InChI
InChI=1S/C15H20ClNO3S/c1-8(2)20-15(19)13-10-5-4-9(3)6-11(10)21-14(13)17-12(18)7-16/h8-9H,4-7H2,1-3H3,(H,17,18)
InChIKey
NBJWJGJVEILOQF-UHFFFAOYSA-N
Compound name
propan-2-yl 2-[(2-chloroacetyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.08524 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.09252 174.3
[M+Na]+ 352.07446 182.7
[M+NH4]+ 347.11906 181.8
[M+K]+ 368.04840 177.3
[M-H]- 328.07796 175.1
[M+Na-2H]- 350.05991 175.4
[M]+ 329.08469 176.2
[M]- 329.08579 176.2
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.