CID 9550710

902523-58-4

Structural Information

Molecular Formula
C20H23ClN2O3S
SMILES
CCOC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(N2C)C=C(S3)Cl)OCC
InChI
InChI=1S/C20H23ClN2O3S/c1-4-25-16-7-6-13(10-17(16)26-5-2)8-9-22-20(24)15-11-18-14(23(15)3)12-19(21)27-18/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,22,24)
InChIKey
DGNXYXASQJMULD-UHFFFAOYSA-N
Compound name
2-chloro-N-[2-(3,4-diethoxyphenyl)ethyl]-4-methylthieno[3,2-b]pyrrole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1
Patents

406.1118 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.11908 198.1
[M+Na]+ 429.10102 208.5
[M-H]- 405.10452 205.9
[M+NH4]+ 424.14562 214.4
[M+K]+ 445.07496 202.5
[M+H-H2O]+ 389.10906 191.9
[M+HCOO]- 451.11000 213.1
[M+CH3COO]- 465.12565 223.0
[M+Na-2H]- 427.08647 195.0
[M]+ 406.11125 210.4
[M]- 406.11235 210.4
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