CID 9816277

24701-69-7

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
COCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
InChI
InChI=1S/C9H12N2O4S/c1-15-2-4-3-16-8-5(10)7(12)11(8)6(4)9(13)14/h5,8H,2-3,10H2,1H3,(H,13,14)/t5-,8-/m1/s1
InChIKey
BDSDFCVDQUGOFB-SVGQVSJJSA-N
Compound name
(6R,7R)-7-amino-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

23
References

259
Patents

244.05177 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.059046 148.5
[M+Na]+ 267.040988 153.5
[M-H]- 243.044494 149.2
[M+NH4]+ 262.085593 158.2
[M+K]+ 283.014928 154.6
[M+H-H2O]+ 227.049030 136.2
[M+HCOO]- 289.049971 160.0
[M+CH3COO]- 303.065621 195.4
[M+Na-2H]- 265.026436 148.1
[M]+ 244.05122142 157.9
[M]- 244.05231858 157.9
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