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]+ 401.189346 197.6
[M+Na]+ 423.171288 199.8
[M-H]- 399.174794 204.9
[M+NH4]+ 418.215893 211.4
[M+K]+ 439.145228 196.5
[M+H-H2O]+ 383.179330 189.3
[M+HCOO]- 445.180271 213.2
[M+CH3COO]- 459.195921 228.0
[M+Na-2H]- 421.156736 195.1
[M]+ 400.18152142 200.7
[M]- 400.18261858 200.7
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.