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]+ 296.212106 171.9
[M+Na]+ 318.194048 174.5
[M-H]- 294.197554 176.8
[M+NH4]+ 313.238653 183.0
[M+K]+ 334.167988 168.6
[M+H-H2O]+ 278.202090 160.4
[M+HCOO]- 340.203031 189.8
[M+CH3COO]- 354.218681 180.4
[M+Na-2H]- 316.179496 176.6
[M]+ 295.20428142 166.2
[M]- 295.20537858 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.