CID 497238

Chembl420104

Structural Information

Molecular Formula
C16H23N4O2
SMILES
CC1=CC(=NC(=[N+]1C)N)NC2=CC(=CC(=C2)C(C)O)C(C)O
InChI
InChI=1S/C16H22N4O2/c1-9-5-15(19-16(17)20(9)4)18-14-7-12(10(2)21)6-13(8-14)11(3)22/h5-8,10-11,21-22H,1-4H3,(H2,17,18,19)/p+1
InChIKey
QNQYVCHCPNDLAT-UHFFFAOYSA-O
Compound name
1-[3-[(2-amino-1,6-dimethylpyrimidin-1-ium-4-yl)amino]-5-(1-hydroxyethyl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.1821 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.18938 174.3
[M+Na]+ 326.17132 181.0
[M-H]- 302.17482 176.5
[M+NH4]+ 321.21592 184.7
[M+K]+ 342.14526 171.1
[M+H-H2O]+ 286.17936 168.4
[M+HCOO]- 348.18030 191.8
[M+CH3COO]- 362.19595 202.8
[M+Na-2H]- 324.15677 177.0
[M]+ 303.18155 171.4
[M]- 303.18265 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.