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

9975
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

literature stripe

Patent stripe

patents stripe