CID 1740847

Thiophene-2

Structural Information

Molecular Formula
C18H14F5NO3S
SMILES
COC(=O)C1=C(SC2=C1CCCCC2)NC(=O)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C18H14F5NO3S/c1-27-18(26)9-7-5-3-2-4-6-8(7)28-17(9)24-16(25)10-11(19)13(21)15(23)14(22)12(10)20/h2-6H2,1H3,(H,24,25)
InChIKey
AVRWEULSKHQETA-UHFFFAOYSA-N
Compound name
methyl 2-[(2,3,4,5,6-pentafluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

2621
Patents

419.06146 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.06874 186.1
[M+Na]+ 442.05068 189.9
[M+NH4]+ 437.09528 188.3
[M+K]+ 458.02462 186.7
[M-H]- 418.05418 182.3
[M+Na-2H]- 440.03613 185.6
[M]+ 419.06091 185.3
[M]- 419.06201 185.3
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