CID 1051896

493002-56-5

Structural Information

Molecular Formula
C19H22N2O3S
SMILES
CCNC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CC=C3OC
InChI
InChI=1S/C19H22N2O3S/c1-3-20-18(23)16-13-9-5-7-11-15(13)25-19(16)21-17(22)12-8-4-6-10-14(12)24-2/h4,6,8,10H,3,5,7,9,11H2,1-2H3,(H,20,23)(H,21,22)
InChIKey
DLIFYHZAFGZYEO-UHFFFAOYSA-N
Compound name
N-ethyl-2-[(2-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1351 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14238 183.5
[M+Na]+ 381.12432 188.0
[M-H]- 357.12782 190.4
[M+NH4]+ 376.16892 198.8
[M+K]+ 397.09826 183.9
[M+H-H2O]+ 341.13236 176.2
[M+HCOO]- 403.13330 199.7
[M+CH3COO]- 417.14895 217.3
[M+Na-2H]- 379.10977 182.6
[M]+ 358.13455 184.9
[M]- 358.13565 184.9
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.