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 162.6
[M+Na]+ 283.12912 172.1
[M-H]- 259.13262 163.7
[M+NH4]+ 278.17372 174.2
[M+K]+ 299.10306 160.7
[M+H-H2O]+ 243.13716 156.4
[M+HCOO]- 305.13810 180.1
[M+CH3COO]- 319.15375 186.2
[M+Na-2H]- 281.11457 169.3
[M]+ 260.13935 161.9
[M]- 260.14045 161.9
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.