CID 33498

22252-43-3

Structural Information

Molecular Formula
C8H10N2O3S
SMILES
CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O
InChI
InChI=1S/C8H10N2O3S/c1-3-2-14-7-4(9)6(11)10(7)5(3)8(12)13/h4,7H,2,9H2,1H3,(H,12,13)/t4-,7-/m1/s1
InChIKey
NVIAYEIXYQCDAN-CLZZGJSISA-N
Compound name
(6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

50
References

2923
Patents

214.04121 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.048486 141.9
[M+Na]+ 237.030428 147.7
[M-H]- 213.033934 142.9
[M+NH4]+ 232.075033 152.9
[M+K]+ 253.004368 148.4
[M+H-H2O]+ 197.038470 130.0
[M+HCOO]- 259.039411 153.5
[M+CH3COO]- 273.055061 190.3
[M+Na-2H]- 235.015876 141.7
[M]+ 214.04066142 149.6
[M]- 214.04175858 149.6
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