CID 4527969

Ns00058273

Structural Information

Molecular Formula

C₁₆H₁₆N₂O₅S

SMILES

CC1=C(N2C(C(C2=O)NC(=O)CC3=CC=CC=C3)S(=O)C1)C(=O)O

InChI

InChI=1S/C16H16N2O5S/c1-9-8-24(23)15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)

InChIKey

PHIMLNXVWFHTLQ-UHFFFAOYSA-N

Compound name

3-methyl-5,8-dioxo-7-[(2-phenylacetyl)amino]-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 348.078 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	349.085276	175.4
[M+Na]+	371.067218	179.4
[M-H]-	347.070724	179.2
[M+NH4]+	366.111823	180.6
[M+K]+	387.041158	179.3
[M+H-H2O]+	331.075260	161.1
[M+HCOO]-	393.076201	186.2
[M+CH3COO]-	407.091851	214.7
[M+Na-2H]-	369.052666	173.8
[M]+	348.07745142	185.5
[M]-	348.07854858	185.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.