CID 978583

302803-41-4

Structural Information

Molecular Formula
C20H25NO3S
SMILES
CCOC(=O)C1=C(SC(=C1C)C)NC(=O)C2=CC=C(C=C2)C(C)(C)C
InChI
InChI=1S/C20H25NO3S/c1-7-24-19(23)16-12(2)13(3)25-18(16)21-17(22)14-8-10-15(11-9-14)20(4,5)6/h8-11H,7H2,1-6H3,(H,21,22)
InChIKey
WTSNOCXPJDTVKK-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-tert-butylbenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

359.15552 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.16280 187.9
[M+Na]+ 382.14474 194.8
[M-H]- 358.14824 195.3
[M+NH4]+ 377.18934 203.4
[M+K]+ 398.11868 191.1
[M+H-H2O]+ 342.15278 181.3
[M+HCOO]- 404.15372 204.3
[M+CH3COO]- 418.16937 217.7
[M+Na-2H]- 380.13019 184.6
[M]+ 359.15497 194.1
[M]- 359.15607 194.1
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