CID 3088783

Brn 5663671

Structural Information

Molecular Formula
C27H30N4O2S
SMILES
C1CN(CCN1CCCOC2=CC=C(C=C2)NC(=S)NC(=O)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H30N4O2S/c32-26(22-8-3-1-4-9-22)29-27(34)28-23-12-14-25(15-13-23)33-21-7-16-30-17-19-31(20-18-30)24-10-5-2-6-11-24/h1-6,8-15H,7,16-21H2,(H2,28,29,32,34)
InChIKey
LCDOFSPKXIUTNC-UHFFFAOYSA-N
Compound name
N-[[4-[3-(4-phenylpiperazin-1-yl)propoxy]phenyl]carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.20895 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.21623 211.7
[M+Na]+ 497.19817 212.3
[M-H]- 473.20167 219.2
[M+NH4]+ 492.24277 215.1
[M+K]+ 513.17211 204.8
[M+H-H2O]+ 457.20621 199.1
[M+HCOO]- 519.20715 223.2
[M+CH3COO]- 533.22280 216.6
[M+Na-2H]- 495.18362 211.6
[M]+ 474.20840 208.1
[M]- 474.20950 208.1
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.