CID 132585357

5-carboxy imazapyr

Structural Information

Molecular Formula
C14H15N3O5
SMILES
CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)C(=O)O)C(=O)O)C
InChI
InChI=1S/C14H15N3O5/c1-6(2)14(3)13(22)16-10(17-14)9-8(12(20)21)4-7(5-15-9)11(18)19/h4-6H,1-3H3,(H,18,19)(H,20,21)(H,16,17,22)
InChIKey
ZRPVTLGVORAGCY-UHFFFAOYSA-N
Compound name
2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

305.10117 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.10845 166.0
[M+Na]+ 328.09039 174.2
[M-H]- 304.09389 166.1
[M+NH4]+ 323.13499 178.5
[M+K]+ 344.06433 171.0
[M+H-H2O]+ 288.09843 159.4
[M+HCOO]- 350.09937 179.9
[M+CH3COO]- 364.11502 198.7
[M+Na-2H]- 326.07584 164.8
[M]+ 305.10062 165.8
[M]- 305.10172 165.8
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.