CID 135511171

2-(4-aminobutylamino)-4-benzyl-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C16H22N4O
SMILES
CC1=C(N=C(NC1=O)NCCCCN)CC2=CC=CC=C2
InChI
InChI=1S/C16H22N4O/c1-12-14(11-13-7-3-2-4-8-13)19-16(20-15(12)21)18-10-6-5-9-17/h2-4,7-8H,5-6,9-11,17H2,1H3,(H2,18,19,20,21)
InChIKey
YWDGNKQWKHCGOL-UHFFFAOYSA-N
Compound name
2-(4-aminobutylamino)-4-benzyl-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.17935 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.18663 169.0
[M+Na]+ 309.16857 175.6
[M-H]- 285.17207 171.1
[M+NH4]+ 304.21317 180.6
[M+K]+ 325.14251 169.4
[M+H-H2O]+ 269.17661 159.4
[M+HCOO]- 331.17755 190.3
[M+CH3COO]- 345.19320 205.1
[M+Na-2H]- 307.15402 173.3
[M]+ 286.17880 167.4
[M]- 286.17990 167.4
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.