CID 3060217

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

Structural Information

Molecular Formula
C15H25N3
SMILES
CC(C)N1CCCN(C1)CCNC2=CC=CC=C2
InChI
InChI=1S/C15H25N3/c1-14(2)18-11-6-10-17(13-18)12-9-16-15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3
InChIKey
ZYPHEBYSZDVQQZ-UHFFFAOYSA-N
Compound name
N-[2-(3-propan-2-yl-1,3-diazinan-1-yl)ethyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.20485 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.212126 161.8
[M+Na]+ 270.194068 164.7
[M-H]- 246.197574 164.1
[M+NH4]+ 265.238673 175.6
[M+K]+ 286.168008 161.2
[M+H-H2O]+ 230.202110 152.1
[M+HCOO]- 292.203051 178.9
[M+CH3COO]- 306.218701 198.2
[M+Na-2H]- 268.179516 164.9
[M]+ 247.20430142 157.0
[M]- 247.20539858 157.0
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.