CID 3060215

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

Structural Information

Molecular Formula
C14H23N3
SMILES
CCN1CCCN(C1)CCNC2=CC=CC=C2
InChI
InChI=1S/C14H23N3/c1-2-16-10-6-11-17(13-16)12-9-15-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKey
OIRIILMURSCDNG-UHFFFAOYSA-N
Compound name
N-[2-(3-ethyl-1,3-diazinan-1-yl)ethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.1892 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.19648 156.9
[M+Na]+ 256.17842 160.5
[M-H]- 232.18192 159.3
[M+NH4]+ 251.22302 171.3
[M+K]+ 272.15236 156.7
[M+H-H2O]+ 216.18646 147.3
[M+HCOO]- 278.18740 175.3
[M+CH3COO]- 292.20305 194.4
[M+Na-2H]- 254.16387 161.8
[M]+ 233.18865 152.3
[M]- 233.18975 152.3
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.