CID 9972353

Bli-489

Structural Information

Molecular Formula
C13H11N3O4S
SMILES
C1COCC2=NC(=CN21)/C=C/3\[C@@H]4N(C3=O)C(=CS4)C(=O)O
InChI
InChI=1S/C13H11N3O4S/c17-11-8(12-16(11)9(6-21-12)13(18)19)3-7-4-15-1-2-20-5-10(15)14-7/h3-4,6,12H,1-2,5H2,(H,18,19)/b8-3-/t12-/m1/s1
InChIKey
DMEYZPJEFHGESJ-CPWLGJMPSA-N
Compound name
(5R,6Z)-6-(6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

105
Patents

305.04703 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05431 159.7
[M+Na]+ 328.03625 166.5
[M-H]- 304.03975 163.8
[M+NH4]+ 323.08085 168.3
[M+K]+ 344.01019 167.3
[M+H-H2O]+ 288.04429 148.8
[M+HCOO]- 350.04523 168.9
[M+CH3COO]- 364.06088 169.8
[M+Na-2H]- 326.02170 157.8
[M]+ 305.04648 170.4
[M]- 305.04758 170.4
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