CID 74036179

62673-90-9

Structural Information

Molecular Formula

C₁₆H₁₇N₃O₄S

SMILES

CC1CSC(N=C1C(=O)O)C2C(=O)NC(C(=O)N2)C3=CC=CC=C3

InChI

InChI=1S/C16H17N3O4S/c1-8-7-24-15(19-10(8)16(22)23)12-14(21)17-11(13(20)18-12)9-5-3-2-4-6-9/h2-6,8,11-12,15H,7H2,1H3,(H,17,21)(H,18,20)(H,22,23)

InChIKey

NOPWEGGWWFOKMQ-UHFFFAOYSA-N

Compound name

2-(3,6-dioxo-5-phenylpiperazin-2-yl)-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 347.09396 Da
Monoisotopic Mass: 0.8
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]+	348.101236	180.0
[M+Na]+	370.083178	185.2
[M-H]-	346.086684	181.1
[M+NH4]+	365.127783	186.9
[M+K]+	386.057118	178.4
[M+H-H2O]+	330.091220	171.1
[M+HCOO]-	392.092161	184.7
[M+CH3COO]-	406.107811	204.0
[M+Na-2H]-	368.068626	176.6
[M]+	347.09341142	173.5
[M]-	347.09450858	173.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.