CID 54388693

96752-43-1

Structural Information

Molecular Formula
C13H13ClN3O2S
SMILES
C1C(=C(N2[C@@H](S1)C(C2=O)N)C(=O)Cl)C[N+]3=CC=CC=C3
InChI
InChI=1S/C13H13ClN3O2S/c14-11(18)10-8(6-16-4-2-1-3-5-16)7-20-13-9(15)12(19)17(10)13/h1-5,9,13H,6-7,15H2/q+1/t9?,13-/m0/s1
InChIKey
VFBRXMHNVUQICW-NCWAPJAISA-N
Compound name
(6S)-7-amino-8-oxo-3-(pyridin-1-ium-1-ylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

310.0417 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.04898 158.3
[M+Na]+ 333.03092 164.8
[M-H]- 309.03442 162.0
[M+NH4]+ 328.07552 165.4
[M+K]+ 349.00486 157.3
[M+H-H2O]+ 293.03896 147.5
[M+HCOO]- 355.03990 165.6
[M+CH3COO]- 369.05555 200.2
[M+Na-2H]- 331.01637 161.4
[M]+ 310.04115 166.7
[M]- 310.04225 166.7
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