CID 3047074

1-piperazineethanol, 4-(3-((1,4-diphenyl-1h-pyrazol-3-yl)oxy)propyl)-, dimethanesulfonate (salt)

Structural Information

Molecular Formula
C24H30N4O2
SMILES
C1CN(CCN1CCCOC2=NN(C=C2C3=CC=CC=C3)C4=CC=CC=C4)CCO
InChI
InChI=1S/C24H30N4O2/c29-18-17-27-15-13-26(14-16-27)12-7-19-30-24-23(21-8-3-1-4-9-21)20-28(25-24)22-10-5-2-6-11-22/h1-6,8-11,20,29H,7,12-19H2
InChIKey
KITHGFUUFAHKOB-UHFFFAOYSA-N
Compound name
2-[4-[3-(1,4-diphenylpyrazol-3-yl)oxypropyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.23688 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.24416 200.2
[M+Na]+ 429.22610 203.6
[M-H]- 405.22960 204.9
[M+NH4]+ 424.27070 205.2
[M+K]+ 445.20004 196.3
[M+H-H2O]+ 389.23414 186.5
[M+HCOO]- 451.23508 213.4
[M+CH3COO]- 465.25073 206.3
[M+Na-2H]- 427.21155 199.1
[M]+ 406.23633 197.6
[M]- 406.23743 197.6
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.