CID 460681

Chembl67184

Structural Information

Molecular Formula
C26H26ClNS
SMILES
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)CN(C)CC3=C4C(=CC=C3)C(=CS4)Cl
InChI
InChI=1S/C26H26ClNS/c1-26(2,21-9-5-4-6-10-21)22-14-12-19(13-15-22)16-28(3)17-20-8-7-11-23-24(27)18-29-25(20)23/h4-15,18H,16-17H2,1-3H3
InChIKey
QJLDKGLKIVYRIH-UHFFFAOYSA-N
Compound name
N-[(3-chloro-1-benzothiophen-7-yl)methyl]-N-methyl-1-[4-(2-phenylpropan-2-yl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

419.14746 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.15474 205.1
[M+Na]+ 442.13668 213.9
[M-H]- 418.14018 217.2
[M+NH4]+ 437.18128 220.2
[M+K]+ 458.11062 205.9
[M+H-H2O]+ 402.14472 196.9
[M+HCOO]- 464.14566 219.1
[M+CH3COO]- 478.16131 215.5
[M+Na-2H]- 440.12213 205.7
[M]+ 419.14691 212.8
[M]- 419.14801 212.8
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

No patent data available for this compound.