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]+ 248.21213 161.8
[M+Na]+ 270.19407 164.7
[M-H]- 246.19757 164.1
[M+NH4]+ 265.23867 175.6
[M+K]+ 286.16801 161.2
[M+H-H2O]+ 230.20211 152.1
[M+HCOO]- 292.20305 178.9
[M+CH3COO]- 306.21870 198.2
[M+Na-2H]- 268.17952 164.9
[M]+ 247.20430 157.0
[M]- 247.20540 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.