CID 3060219

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

Structural Information

Molecular Formula
C16H27N3
SMILES
CCCCN1CCCN(C1)CCNC2=CC=CC=C2
InChI
InChI=1S/C16H27N3/c1-2-3-11-18-12-7-13-19(15-18)14-10-17-16-8-5-4-6-9-16/h4-6,8-9,17H,2-3,7,10-15H2,1H3
InChIKey
KSCNIGHZNKAXEA-UHFFFAOYSA-N
Compound name
N-[2-(3-butyl-1,3-diazinan-1-yl)ethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.2205 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.22778 166.8
[M+Na]+ 284.20972 178.2
[M+NH4]+ 279.25432 174.7
[M+K]+ 300.18366 169.6
[M-H]- 260.21322 170.8
[M+Na-2H]- 282.19517 173.8
[M]+ 261.21995 169.4
[M]- 261.22105 169.4
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.