CID 11557762

3-(cis-1-propenyl)-7-amino-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C10H12N2O3S
SMILES
C/C=C\C1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
InChI
InChI=1S/C10H12N2O3S/c1-2-3-5-4-16-9-6(11)8(13)12(9)7(5)10(14)15/h2-3,6,9H,4,11H2,1H3,(H,14,15)/b3-2-/t6-,9-/m1/s1
InChIKey
ZYLDQHILNOZKIF-OXLALJFOSA-N
Compound name
(6R,7R)-7-amino-8-oxo-3-[(Z)-prop-1-enyl]-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

56
Patents

240.05687 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.06415 150.3
[M+Na]+ 263.04609 155.6
[M-H]- 239.04959 151.0
[M+NH4]+ 258.09069 160.3
[M+K]+ 279.02003 155.3
[M+H-H2O]+ 223.05413 138.1
[M+HCOO]- 285.05507 161.5
[M+CH3COO]- 299.07072 194.7
[M+Na-2H]- 261.03154 149.2
[M]+ 240.05632 157.9
[M]- 240.05742 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