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 165.7
[M+Na]+ 284.20972 168.3
[M-H]- 260.21322 167.7
[M+NH4]+ 279.25432 178.9
[M+K]+ 300.18366 164.1
[M+H-H2O]+ 244.21776 155.6
[M+HCOO]- 306.21870 183.4
[M+CH3COO]- 320.23435 200.4
[M+Na-2H]- 282.19517 169.4
[M]+ 261.21995 161.8
[M]- 261.22105 161.8
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.