CID 10977679

M8ouc6r993

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-/m0/s1
InChIKey
BDSDFCVDQUGOFB-XNCJUZBTSA-N
Compound name
(6S,7S)-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
1
Annotation Hits

23
References

124
Patents

244.05177 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05905 148.5
[M+Na]+ 267.04099 153.5
[M-H]- 243.04449 149.2
[M+NH4]+ 262.08559 158.2
[M+K]+ 283.01493 154.6
[M+H-H2O]+ 227.04903 136.2
[M+HCOO]- 289.04997 160.0
[M+CH3COO]- 303.06562 195.4
[M+Na-2H]- 265.02644 148.1
[M]+ 244.05122 157.9
[M]- 244.05232 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

literature stripe

Patent stripe

patents stripe