CID 2168560

Methyl 2-(perfluorobenzamido)-5,6-dihydro-4h-cyclopenta[b]thiophene-3-carboxylate

Structural Information

Molecular Formula
C16H10F5NO3S
SMILES
COC(=O)C1=C(SC2=C1CCC2)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C16H10F5NO3S/c1-25-16(24)7-5-3-2-4-6(5)26-15(7)22-14(23)8-9(17)11(19)13(21)12(20)10(8)18/h2-4H2,1H3,(H,22,23)
InChIKey
DLABXQBHRSVQMW-UHFFFAOYSA-N
Compound name
methyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

391.03015 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.03743 180.6
[M+Na]+ 414.01937 191.8
[M-H]- 390.02287 183.4
[M+NH4]+ 409.06397 197.7
[M+K]+ 429.99331 186.4
[M+H-H2O]+ 374.02741 171.7
[M+HCOO]- 436.02835 193.7
[M+CH3COO]- 450.04400 221.4
[M+Na-2H]- 412.00482 173.7
[M]+ 391.02960 180.5
[M]- 391.03070 180.5
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

No patent data available for this compound.