CID 3060223

1(2h)-pyrimidineethanamine, tetrahydro-n-phenyl-3-(2-phenylethyl)-, ethanedioate, hydrate (2:4:1)

Structural Information

Molecular Formula
C20H27N3
SMILES
C1CN(CN(C1)CCNC2=CC=CC=C2)CCC3=CC=CC=C3
InChI
InChI=1S/C20H27N3/c1-3-8-19(9-4-1)12-16-22-14-7-15-23(18-22)17-13-21-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2
InChIKey
NQBQHUKIKHPEQE-UHFFFAOYSA-N
Compound name
N-[2-[3-(2-phenylethyl)-1,3-diazinan-1-yl]ethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.2205 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.22778 179.3
[M+Na]+ 332.20972 192.9
[M+NH4]+ 327.25432 187.8
[M+K]+ 348.18366 182.9
[M-H]- 308.21322 186.0
[M+Na-2H]- 330.19517 189.4
[M]+ 309.21995 183.2
[M]- 309.22105 183.2
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.