CID 1000246

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

Structural Information

Molecular Formula
C20H23NO3S
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=C(C3=C(S2)CCC3)C(=O)OC
InChI
InChI=1S/C20H23NO3S/c1-20(2,3)13-10-8-12(9-11-13)17(22)21-18-16(19(23)24-4)14-6-5-7-15(14)25-18/h8-11H,5-7H2,1-4H3,(H,21,22)
InChIKey
WZMFQGOOHMUOTQ-UHFFFAOYSA-N
Compound name
methyl 2-[(4-tert-butylbenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.13986 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14714 189.1
[M+Na]+ 380.12908 195.6
[M-H]- 356.13258 197.2
[M+NH4]+ 375.17368 207.2
[M+K]+ 396.10302 192.2
[M+H-H2O]+ 340.13712 183.9
[M+HCOO]- 402.13806 204.8
[M+CH3COO]- 416.15371 214.4
[M+Na-2H]- 378.11453 186.4
[M]+ 357.13931 193.5
[M]- 357.14041 193.5
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.