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 195.1
[M-H]- 382.19584 197.4
[M+NH4]+ 401.23694 200.9
[M+K]+ 422.16628 188.3
[M+H-H2O]+ 366.20038 181.3
[M+HCOO]- 428.20132 204.0
[M+CH3COO]- 442.21697 220.2
[M+Na-2H]- 404.17779 191.6
[M]+ 383.20257 190.6
[M]- 383.20367 190.6
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.