CID 91562

Cefacetrile

Structural Information

Molecular Formula
C13H13N3O6S
SMILES
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC#N)SC1)C(=O)O
InChI
InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
InChIKey
RRYMAQUWDLIUPV-BXKDBHETSA-N
Compound name
(6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

93
References

9579
Patents

339.05252 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.05980 173.0
[M+Na]+ 362.04174 176.7
[M-H]- 338.04524 173.5
[M+NH4]+ 357.08634 177.7
[M+K]+ 378.01568 180.0
[M+H-H2O]+ 322.04978 154.2
[M+HCOO]- 384.05072 179.8
[M+CH3COO]- 398.06637 221.1
[M+Na-2H]- 360.02719 170.4
[M]+ 339.05197 178.3
[M]- 339.05307 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.