CID 6439641

6-acetylmethylenepenicillanic acid

Structural Information

Molecular Formula
C11H13NO4S
SMILES
CC(=O)/C=C\1/[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O
InChI
InChI=1S/C11H13NO4S/c1-5(13)4-6-8(14)12-7(10(15)16)11(2,3)17-9(6)12/h4,7,9H,1-3H3,(H,15,16)/b6-4+/t7-,9+/m0/s1
InChIKey
IKGZFJCMJFERPR-CNEXKXPGSA-N
Compound name
(2S,5R,6E)-3,3-dimethyl-7-oxo-6-(2-oxopropylidene)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

141
Patents

255.05653 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06381 159.7
[M+Na]+ 278.04575 162.4
[M+NH4]+ 273.09035 162.6
[M+K]+ 294.01969 159.5
[M-H]- 254.04925 154.4
[M+Na-2H]- 276.03120 157.0
[M]+ 255.05598 157.5
[M]- 255.05708 157.5
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