CID 129668652

Imidazole citrate

Structural Information

Molecular Formula
C9H6N2O7
SMILES
C1C(=O)OC2=CN3C(=N2)OC(=O)C1(CC(=O)O3)O
InChI
InChI=1S/C9H6N2O7/c12-5-1-9(15)2-6(13)18-11-3-4(16-5)10-8(11)17-7(9)14/h3,15H,1-2H2
InChIKey
VYKJZGXZKPUALN-UHFFFAOYSA-N
Compound name
7-hydroxy-4,9,12-trioxa-3,11-diazatricyclo[5.4.3.03,10]tetradeca-1,10-diene-5,8,13-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2553
References

0
Patents

254.0175 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.02478 214.7
[M+Na]+ 277.00672 214.3
[M-H]- 253.01022 214.2
[M+NH4]+ 272.05132 214.2
[M+K]+ 292.98066 213.8
[M+H-H2O]+ 237.01476 210.5
[M+HCOO]- 299.01570 214.4
[M+CH3COO]- 313.03135 214.5
[M+Na-2H]- 274.99217 214.6
[M]+ 254.01695 214.2
[M]- 254.01805 214.2
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.