CID 3087540

Brn 5140456

Structural Information

Molecular Formula
C22H29N3OS
SMILES
CC(=O)NC1=CC=C(C=C1)SCCCN2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C22H29N3OS/c1-19(26)23-21-8-10-22(11-9-21)27-17-5-12-24-13-15-25(16-14-24)18-20-6-3-2-4-7-20/h2-4,6-11H,5,12-18H2,1H3,(H,23,26)
InChIKey
YRRXUWBBGMNNRL-UHFFFAOYSA-N
Compound name
N-[4-[3-(4-benzylpiperazin-1-yl)propylsulfanyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.20312 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.21040 192.4
[M+Na]+ 406.19234 204.7
[M+NH4]+ 401.23694 199.9
[M+K]+ 422.16628 193.9
[M-H]- 382.19584 198.4
[M+Na-2H]- 404.17779 200.6
[M]+ 383.20257 196.3
[M]- 383.20367 196.3
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.