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 176.2
[M+Na]+ 332.20972 178.3
[M-H]- 308.21322 180.9
[M+NH4]+ 327.25432 186.7
[M+K]+ 348.18366 172.2
[M+H-H2O]+ 292.21776 164.4
[M+HCOO]- 354.21870 193.8
[M+CH3COO]- 368.23435 184.2
[M+Na-2H]- 330.19517 180.4
[M]+ 309.21995 170.8
[M]- 309.22105 170.8
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.