CID 3060342

Brn 5151259

Structural Information

Molecular Formula
C22H28N2O3S
SMILES
CCN(CC)CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H28N2O3S/c1-3-24(4-2)14-15-27-22(26)19-17-12-8-9-13-18(17)28-21(19)23-20(25)16-10-6-5-7-11-16/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H,23,25)
InChIKey
QASQUEXRFKOCTA-UHFFFAOYSA-N
Compound name
2-(diethylamino)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

400.18207 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.18935 195.4
[M+Na]+ 423.17129 203.4
[M+NH4]+ 418.21589 202.5
[M+K]+ 439.14523 196.8
[M-H]- 399.17479 199.5
[M+Na-2H]- 421.15674 199.7
[M]+ 400.18152 197.9
[M]- 400.18262 197.9
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.