CID 366114

Nsc634401

Structural Information

Molecular Formula

C₂₁H₂₄N₂O₄S

SMILES

CC1=C(C(=CC=C1)C(C)(C)C)NC(=O)CC2C(=O)NC3=CC=CC=C3S2(=O)=O

InChI

InChI=1S/C21H24N2O4S/c1-13-8-7-9-14(21(2,3)4)19(13)23-18(24)12-17-20(25)22-15-10-5-6-11-16(15)28(17,26)27/h5-11,17H,12H2,1-4H3,(H,22,25)(H,23,24)

InChIKey

FKSNZQTVRAYJFA-UHFFFAOYSA-N

Compound name

N-(2-tert-butyl-6-methylphenyl)-2-(1,1,3-trioxo-4H-1lambda6,4-benzothiazin-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 400.1457 Da
Monoisotopic Mass: 3.0
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]+	401.152976	192.8
[M+Na]+	423.134918	200.2
[M-H]-	399.138424	197.4
[M+NH4]+	418.179523	205.1
[M+K]+	439.108858	194.7
[M+H-H2O]+	383.142960	185.4
[M+HCOO]-	445.143901	203.5
[M+CH3COO]-	459.159551	221.3
[M+Na-2H]-	421.120366	195.1
[M]+	400.14515142	194.6
[M]-	400.14624858	194.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.