CID 3060341

Brn 5140517

Structural Information

Molecular Formula
C20H24N2O3S
SMILES
CN(C)CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H24N2O3S/c1-22(2)12-13-25-20(24)17-15-10-6-7-11-16(15)26-19(17)21-18(23)14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,21,23)
InChIKey
STCDOYVFZACQDK-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 2-benzamido-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.15076 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15804 188.8
[M+Na]+ 395.13998 192.0
[M-H]- 371.14348 196.6
[M+NH4]+ 390.18458 203.8
[M+K]+ 411.11392 189.1
[M+H-H2O]+ 355.14802 180.9
[M+HCOO]- 417.14896 205.2
[M+CH3COO]- 431.16461 222.2
[M+Na-2H]- 393.12543 187.3
[M]+ 372.15021 191.3
[M]- 372.15131 191.3
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.