CID 4818

Dtxsid601032630

Structural Information

Molecular Formula
C14H14N4O3
SMILES
CC1=NC=C(C(=C1O)C=NNC(=O)C2=CC=NC=C2)CO
InChI
InChI=1S/C14H14N4O3/c1-9-13(20)12(11(8-19)6-16-9)7-17-18-14(21)10-2-4-15-5-3-10/h2-7,19-20H,8H2,1H3,(H,18,21)
InChIKey
BQYIXOPJPLGCRZ-UHFFFAOYSA-N
Compound name
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

98
References

699
Patents

286.1066 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.113876 165.0
[M+Na]+ 309.095818 172.3
[M-H]- 285.099324 168.3
[M+NH4]+ 304.140423 176.7
[M+K]+ 325.069758 168.2
[M+H-H2O]+ 269.103860 155.6
[M+HCOO]- 331.104801 187.3
[M+CH3COO]- 345.120451 202.9
[M+Na-2H]- 307.081266 170.4
[M]+ 286.10605142 165.0
[M]- 286.10714858 165.0
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