CID 4982506

551910-46-4

Structural Information

Molecular Formula
C12H14ClNO3S
SMILES
COC(=O)C1=C(SC2=C1CCC2)NC(=O)CCCl
InChI
InChI=1S/C12H14ClNO3S/c1-17-12(16)10-7-3-2-4-8(7)18-11(10)14-9(15)5-6-13/h2-6H2,1H3,(H,14,15)
InChIKey
OMCRFVOYMSUXGQ-UHFFFAOYSA-N
Compound name
methyl 2-(3-chloropropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0383 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04558 163.8
[M+Na]+ 310.02752 171.6
[M+NH4]+ 305.07212 171.6
[M+K]+ 326.00146 167.9
[M-H]- 286.03102 164.2
[M+Na-2H]- 308.01297 165.0
[M]+ 287.03775 165.4
[M]- 287.03885 165.4
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.