CID 10803

Pyrithiamine base

Structural Information

Molecular Formula
C14H19N4O
SMILES
CC1=C(C=CC=[N+]1CC2=CN=C(N=C2N)C)CCO
InChI
InChI=1S/C14H19N4O/c1-10-12(5-7-19)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8,19H,5,7,9H2,1-2H3,(H2,15,16,17)/q+1
InChIKey
PZWYDZMWPANLMB-UHFFFAOYSA-N
Compound name
2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-methylpyridin-1-ium-3-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

262
References

399
Patents

259.15588 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.16316 159.8
[M+Na]+ 282.14510 176.0
[M+NH4]+ 277.18970 167.4
[M+K]+ 298.11904 169.8
[M-H]- 258.14860 164.4
[M+Na-2H]- 280.13055 168.3
[M]+ 259.15533 163.7
[M]- 259.15643 163.7
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

patents stripe