CID 9888555

Fauc 346

Structural Information

Molecular Formula
C24H29N3O2S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C24H29N3O2S/c1-29-21-10-4-3-9-20(21)27-16-14-26(15-17-27)13-7-6-12-25-24(28)23-18-19-8-2-5-11-22(19)30-23/h2-5,8-11,18H,6-7,12-17H2,1H3,(H,25,28)
InChIKey
KFMBPIZMZUDONQ-UHFFFAOYSA-N
Compound name
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

5
Patents

423.19806 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.20534 201.1
[M+Na]+ 446.18728 205.9
[M-H]- 422.19078 208.0
[M+NH4]+ 441.23188 211.1
[M+K]+ 462.16122 199.3
[M+H-H2O]+ 406.19532 190.8
[M+HCOO]- 468.19626 214.3
[M+CH3COO]- 482.21191 208.8
[M+Na-2H]- 444.17273 200.1
[M]+ 423.19751 203.0
[M]- 423.19861 203.0
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