CID 6891

Penicillanic acid

Structural Information

Molecular Formula
C8H11NO3S
SMILES
CC1([C@@H](N2[C@H](S1)CC2=O)C(=O)O)C
InChI
InChI=1S/C8H11NO3S/c1-8(2)6(7(11)12)9-4(10)3-5(9)13-8/h5-6H,3H2,1-2H3,(H,11,12)/t5-,6+/m1/s1
InChIKey
RBKMMJSQKNKNEV-RITPCOANSA-N
Compound name
(2S,5R)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2848
References

2591
Patents

201.04596 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.05324 141.9
[M+Na]+ 224.03518 145.7
[M+NH4]+ 219.07978 146.6
[M+K]+ 240.00912 142.3
[M-H]- 200.03868 137.9
[M+Na-2H]- 222.02063 141.2
[M]+ 201.04541 140.4
[M]- 201.04651 140.4
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