CID 170454201

(6r)-7-hydroxy-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C8H9NO4S
SMILES
CC1=C(N2[C@@H](C(C2=O)O)SC1)C(=O)O
InChI
InChI=1S/C8H9NO4S/c1-3-2-14-7-5(10)6(11)9(7)4(3)8(12)13/h5,7,10H,2H2,1H3,(H,12,13)/t5?,7-/m1/s1
InChIKey
BBLMALUXNNTYGM-NQPNHJOESA-N
Compound name
(6R)-7-hydroxy-3-methyl-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

0
Patents

215.02522 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.032496 138.9
[M+Na]+ 238.014438 145.1
[M-H]- 214.017944 139.2
[M+NH4]+ 233.059043 149.8
[M+K]+ 253.988378 145.9
[M+H-H2O]+ 198.022480 127.9
[M+HCOO]- 260.023421 149.1
[M+CH3COO]- 274.039071 185.8
[M+Na-2H]- 235.999886 139.3
[M]+ 215.02467142 148.1
[M]- 215.02576858 148.1
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

No patent data available for this compound.