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 167.3
[M+Na]+ 310.02752 175.4
[M-H]- 286.03102 172.3
[M+NH4]+ 305.07212 189.0
[M+K]+ 326.00146 171.7
[M+H-H2O]+ 270.03556 163.5
[M+HCOO]- 332.03650 181.0
[M+CH3COO]- 346.05215 197.8
[M+Na-2H]- 308.01297 165.1
[M]+ 287.03775 173.2
[M]- 287.03885 173.2
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.