CID 157759

81335-78-6

Structural Information

Molecular Formula
C14H17N3O4
SMILES
CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)CO)C(=O)O)C
InChI
InChI=1S/C14H17N3O4/c1-7(2)14(3)13(21)16-11(17-14)10-9(12(19)20)4-8(6-18)5-15-10/h4-5,7,18H,6H2,1-3H3,(H,19,20)(H,16,17,21)
InChIKey
XQOJIMLCWGIOCP-UHFFFAOYSA-N
Compound name
5-(hydroxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

291.12192 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.129196 165.4
[M+Na]+ 314.111138 173.7
[M-H]- 290.114644 165.2
[M+NH4]+ 309.155743 178.7
[M+K]+ 330.085078 169.9
[M+H-H2O]+ 274.119180 158.4
[M+HCOO]- 336.120121 179.9
[M+CH3COO]- 350.135771 196.1
[M+Na-2H]- 312.096586 165.0
[M]+ 291.12137142 164.9
[M]- 291.12246858 164.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe