CID 202901

Piperazine, 1-(6-methyl-1,1'-biphenyl-3-yl)-4-methyl-, oxalate, hemihydrate

Structural Information

Molecular Formula
C18H22N2
SMILES
CC1=C(C=C(C=C1)N2CCN(CC2)C)C3=CC=CC=C3
InChI
InChI=1S/C18H22N2/c1-15-8-9-17(20-12-10-19(2)11-13-20)14-18(15)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3
InChIKey
CLSUSULTNCHYIB-UHFFFAOYSA-N
Compound name
1-methyl-4-(4-methyl-3-phenylphenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

266.17828 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.18556 165.5
[M+Na]+ 289.16750 171.5
[M-H]- 265.17100 171.6
[M+NH4]+ 284.21210 178.9
[M+K]+ 305.14144 165.9
[M+H-H2O]+ 249.17554 155.0
[M+HCOO]- 311.17648 182.8
[M+CH3COO]- 325.19213 175.8
[M+Na-2H]- 287.15295 168.6
[M]+ 266.17773 161.0
[M]- 266.17883 161.0
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

patents stripe