CID 80517033

1503338-67-7

Structural Information

Molecular Formula

C₂₁H₂₁NO₆S

SMILES

C1CS(=O)(=O)CC(N1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)CC(=O)O

InChI

InChI=1S/C21H21NO6S/c23-20(24)11-14-13-29(26,27)10-9-22(14)21(25)28-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19H,9-13H2,(H,23,24)

InChIKey

ZXWGKTNAYMLEAB-UHFFFAOYSA-N

Compound name

2-[4-(9H-fluoren-9-ylmethoxycarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 415.10895 Da
Monoisotopic Mass: 2.0
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]+	416.116226	194.3
[M+Na]+	438.098168	200.9
[M-H]-	414.101674	199.5
[M+NH4]+	433.142773	208.4
[M+K]+	454.072108	196.7
[M+H-H2O]+	398.106210	187.4
[M+HCOO]-	460.107151	204.2
[M+CH3COO]-	474.122801	217.9
[M+Na-2H]-	436.083616	194.4
[M]+	415.10840142	197.7
[M]-	415.10949858	197.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.