CID 44008

62349-05-7

Structural Information

Molecular Formula
C17H24N2O4S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)CN3CCOCC3
InChI
InChI=1S/C17H24N2O4S/c1-2-23-17(21)15-12-5-3-4-6-13(12)24-16(15)18-14(20)11-19-7-9-22-10-8-19/h2-11H2,1H3,(H,18,20)
InChIKey
MHZCSURQWKGTCL-UHFFFAOYSA-N
Compound name
ethyl 2-[(2-morpholin-4-ylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

352.1457 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.15298 181.7
[M+Na]+ 375.13492 184.1
[M-H]- 351.13842 186.8
[M+NH4]+ 370.17952 194.4
[M+K]+ 391.10886 182.5
[M+H-H2O]+ 335.14296 174.3
[M+HCOO]- 397.14390 191.6
[M+CH3COO]- 411.15955 211.2
[M+Na-2H]- 373.12037 179.7
[M]+ 352.14515 181.0
[M]- 352.14625 181.0
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