CID 56962654

1373350-61-8

Structural Information

Molecular Formula
C20H21ClFNO3S
SMILES
CC(=O)OC1=CC2=C(S1)CCN(C2)C(C3=CC=CC=C3F)C(=O)CCCCl
InChI
InChI=1S/C20H21ClFNO3S/c1-13(24)26-19-11-14-12-23(10-8-18(14)27-19)20(17(25)7-4-9-21)15-5-2-3-6-16(15)22/h2-3,5-6,11,20H,4,7-10,12H2,1H3
InChIKey
QQRQUTSPQINSKG-UHFFFAOYSA-N
Compound name
[5-[5-chloro-1-(2-fluorophenyl)-2-oxopentyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

409.09146 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.09874 193.8
[M+Na]+ 432.08068 200.1
[M-H]- 408.08418 198.2
[M+NH4]+ 427.12528 207.2
[M+K]+ 448.05462 194.3
[M+H-H2O]+ 392.08872 186.2
[M+HCOO]- 454.08966 200.0
[M+CH3COO]- 468.10531 220.2
[M+Na-2H]- 430.06613 188.8
[M]+ 409.09091 198.2
[M]- 409.09201 198.2
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