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 166.3
[M+Na]+ 289.16750 182.4
[M+NH4]+ 284.21210 175.7
[M+K]+ 305.14144 172.8
[M-H]- 265.17100 173.1
[M+Na-2H]- 287.15295 176.8
[M]+ 266.17773 170.7
[M]- 266.17883 170.7
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