CID 294641

Acivicin

Structural Information

Molecular Formula
C5H7ClN2O3
SMILES
C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N
InChI
InChI=1S/C5H7ClN2O3/c6-3-1-2(11-8-3)4(7)5(9)10/h2,4H,1,7H2,(H,9,10)/t2-,4-/m0/s1
InChIKey
QAWIHIJWNYOLBE-OKKQSCSOSA-N
Compound name
(2S)-2-amino-2-[(5S)-3-chloro-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

437
References

18418
Patents

178.01453 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.02181 134.0
[M+Na]+ 201.00375 141.9
[M-H]- 177.00725 135.3
[M+NH4]+ 196.04835 152.6
[M+K]+ 216.97769 140.7
[M+H-H2O]+ 161.01179 128.9
[M+HCOO]- 223.01273 150.0
[M+CH3COO]- 237.02838 176.0
[M+Na-2H]- 198.98920 137.0
[M]+ 178.01398 133.6
[M]- 178.01508 133.6
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