CID 5460093

1-(4-hydroxy-2-methylpyrimid-5-ylmethyl)-3-(2-hydroxyethyl)-2-methylpyridinium

Structural Information

Molecular Formula
C14H18N3O2
SMILES
CC1=C(C=CC=[N+]1CC2=CN=C(NC2=O)C)CCO
InChI
InChI=1S/C14H17N3O2/c1-10-12(5-7-18)4-3-6-17(10)9-13-8-15-11(2)16-14(13)19/h3-4,6,8,18H,5,7,9H2,1-2H3/p+1
InChIKey
PINBHFPAOLBYDE-UHFFFAOYSA-O
Compound name
5-[[3-(2-hydroxyethyl)-2-methylpyridin-1-ium-1-yl]methyl]-2-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.1399 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.14718 159.5
[M+Na]+ 283.12912 176.3
[M+NH4]+ 278.17372 166.6
[M+K]+ 299.10306 170.2
[M-H]- 259.13262 162.8
[M+Na-2H]- 281.11457 167.6
[M]+ 260.13935 163.1
[M]- 260.14045 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No patent data available for this compound.