CID 3060221

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

Structural Information

Molecular Formula
C19H25N3
SMILES
C1CN(CN(C1)CC2=CC=CC=C2)CCNC3=CC=CC=C3
InChI
InChI=1S/C19H25N3/c1-3-8-18(9-4-1)16-22-14-7-13-21(17-22)15-12-20-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2
InChIKey
RCJRFSLASCISDJ-UHFFFAOYSA-N
Compound name
N-[2-(3-benzyl-1,3-diazinan-1-yl)ethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.20483 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.21211 171.9
[M+Na]+ 318.19405 174.5
[M-H]- 294.19755 176.8
[M+NH4]+ 313.23865 183.0
[M+K]+ 334.16799 168.6
[M+H-H2O]+ 278.20209 160.4
[M+HCOO]- 340.20303 189.8
[M+CH3COO]- 354.21868 180.4
[M+Na-2H]- 316.17950 176.6
[M]+ 295.20428 166.2
[M]- 295.20538 166.2
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.