Ns00089197 (C15H15N3O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C15H15N3O5S/c1-8-7-24-14-11(16)13(19)17(14)12(8)15(20)23-6-9-2-4-10(5-3-9)18(21)22/h2-5,11,14H,6-7,16H2,1H3/t11-,14-/m1/s1

InChIKey

ABTUPEBOWRKQLD-BXUZGUMPSA-N

Compound name

(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

Related CIDs

2D Structure

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]+	350.080516	172.8
[M+Na]+	372.062458	175.3
[M-H]-	348.065964	177.2
[M+NH4]+	367.107063	177.4
[M+K]+	388.036398	171.6
[M+H-H2O]+	332.070500	161.7
[M+HCOO]-	394.071441	185.8
[M+CH3COO]-	408.087091	210.6
[M+Na-2H]-	370.047906	174.1
[M]+	349.07269142	180.2
[M]-	349.07378858	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.080516

172.8

[M+Na]+

372.062458

175.3

[M-H]-

348.065964

177.2

[M+NH4]+

367.107063

177.4

[M+K]+

388.036398

171.6

[M+H-H2O]+

332.070500

161.7

[M+HCOO]-

394.071441

185.8

[M+CH3COO]-

408.087091

210.6

[M+Na-2H]-

370.047906

174.1

[M]+

349.07269142

180.2

[M]-

349.07378858

180.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Ns00089197

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe