CID 3118269

302821-23-4

Structural Information

Molecular Formula
C20H21Cl3N2O3S
SMILES
CCOC(=O)C1=C(SC2=C1CCCC2)NC(C(Cl)(Cl)Cl)NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H21Cl3N2O3S/c1-2-28-18(27)15-13-10-6-7-11-14(13)29-17(15)25-19(20(21,22)23)24-16(26)12-8-4-3-5-9-12/h3-5,8-9,19,25H,2,6-7,10-11H2,1H3,(H,24,26)
InChIKey
AUQNGRNYKVJGKO-UHFFFAOYSA-N
Compound name
ethyl 2-[(1-benzamido-2,2,2-trichloroethyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.03384 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.04112 206.0
[M+Na]+ 497.02306 210.3
[M-H]- 473.02656 211.3
[M+NH4]+ 492.06766 218.1
[M+K]+ 512.99700 204.4
[M+H-H2O]+ 457.03110 201.8
[M+HCOO]- 519.03204 205.1
[M+CH3COO]- 533.04769 230.9
[M+Na-2H]- 495.00851 203.8
[M]+ 474.03329 210.5
[M]- 474.03439 210.5
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.