CID 60171

(6r-trans)-1-((7-ammonio-2-carboxylato-8-oxo-5-thia-1-azabicyclo-(4.2.0)oct-2-en-3-yl)methyl)pyridinium iodide

Structural Information

Molecular Formula
C13H14N3O3S
SMILES
C1C(=C(N2C(S1)C(C2=O)N)C(=O)O)C[N+]3=CC=CC=C3
InChI
InChI=1S/C13H13N3O3S/c14-9-11(17)16-10(13(18)19)8(7-20-12(9)16)6-15-4-2-1-3-5-15/h1-5,9,12H,6-7,14H2/p+1
InChIKey
ACIOXMJZEFKYHZ-UHFFFAOYSA-O
Compound name
7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-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

19
Patents

292.0756 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08288 159.9
[M+Na]+ 315.06482 164.8
[M-H]- 291.06832 162.5
[M+NH4]+ 310.10942 165.9
[M+K]+ 331.03876 158.5
[M+H-H2O]+ 275.07286 148.1
[M+HCOO]- 337.07380 170.2
[M+CH3COO]- 351.08945 196.4
[M+Na-2H]- 313.05027 162.8
[M]+ 292.07505 165.9
[M]- 292.07615 165.9
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