CID 10872310

113479-65-5

Structural Information

Molecular Formula
C16H17ClN2O4S
SMILES
COC1=CC=C(C=C1)COC(=O)C2=C(CS[C@H]3N2C(=O)[C@H]3N)CCl
InChI
InChI=1S/C16H17ClN2O4S/c1-22-11-4-2-9(3-5-11)7-23-16(21)13-10(6-17)8-24-15-12(18)14(20)19(13)15/h2-5,12,15H,6-8,18H2,1H3/t12-,15-/m1/s1
InChIKey
PBKFYMCZYNFVIA-IUODEOHRSA-N
Compound name
(4-methoxyphenyl)methyl (6R,7R)-7-amino-3-(chloromethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

368.05975 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.06703 176.1
[M+Na]+ 391.04897 183.3
[M+NH4]+ 386.09357 179.1
[M+K]+ 407.02291 177.6
[M-H]- 367.05247 175.9
[M+Na-2H]- 389.03442 177.4
[M]+ 368.05920 176.4
[M]- 368.06030 176.4
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