CID 44248385

Imidazo[1,2-b]pyridazinium, 1-[[(6r,7r)-7-amino-2-carboxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-, iodide (1:1)

Structural Information

Molecular Formula
C14H14N5O3S
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C[N+]3=C4C=CC=NN4C=C3
InChI
InChI=1S/C14H13N5O3S/c15-10-12(20)19-11(14(21)22)8(7-23-13(10)19)6-17-4-5-18-9(17)2-1-3-16-18/h1-5,10,13H,6-7,15H2/p+1/t10-,13-/m1/s1
InChIKey
IJFJSSRZSJFXFO-ZWNOBZJWSA-O
Compound name
(6R,7R)-7-amino-3-(imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

332.08173 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.08901 170.1
[M+Na]+ 355.07095 177.5
[M-H]- 331.07445 172.1
[M+NH4]+ 350.11555 175.0
[M+K]+ 371.04489 170.4
[M+H-H2O]+ 315.07899 158.3
[M+HCOO]- 377.07993 179.5
[M+CH3COO]- 391.09558 203.8
[M+Na-2H]- 353.05640 173.4
[M]+ 332.08118 179.0
[M]- 332.08228 179.0
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