CID 3070147

Brn 4607943

Structural Information

Molecular Formula
C27H32N4O2S
SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCOC3=CC=C(C=C3)NC(=S)NC4=CC=CC=C4
InChI
InChI=1S/C27H32N4O2S/c1-32-26-11-6-5-10-25(26)31-19-17-30(18-20-31)16-7-21-33-24-14-12-23(13-15-24)29-27(34)28-22-8-3-2-4-9-22/h2-6,8-15H,7,16-21H2,1H3,(H2,28,29,34)
InChIKey
ODWKFCLUFMZQQC-UHFFFAOYSA-N
Compound name
1-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2246 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.23188 212.8
[M+Na]+ 499.21382 214.2
[M-H]- 475.21732 220.5
[M+NH4]+ 494.25842 216.5
[M+K]+ 515.18776 206.7
[M+H-H2O]+ 459.22186 199.9
[M+HCOO]- 521.22280 225.1
[M+CH3COO]- 535.23845 218.0
[M+Na-2H]- 497.19927 212.9
[M]+ 476.22405 210.9
[M]- 476.22515 210.9
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.