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 175.9
[M+Na]+ 352.07446 182.2
[M-H]- 328.07796 180.1
[M+NH4]+ 347.11906 194.2
[M+K]+ 368.04840 178.2
[M+H-H2O]+ 312.08250 171.6
[M+HCOO]- 374.08344 185.4
[M+CH3COO]- 388.09909 208.9
[M+Na-2H]- 350.05991 172.3
[M]+ 329.08469 180.6
[M]- 329.08579 180.6
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.