CID 136212924

2172794-56-6

Structural Information

Molecular Formula

C₈H₈F₂N₂O₅S₂

SMILES

CC(=O)NC1=CC=C(C=C1)N(S(=O)(=O)F)S(=O)(=O)F

InChI

InChI=1S/C8H8F2N2O5S2/c1-6(13)11-7-2-4-8(5-3-7)12(18(9,14)15)19(10,16)17/h2-5H,1H3,(H,11,13)

InChIKey

SMMIWAIOWMUFCR-UHFFFAOYSA-N

Compound name

N-(4-acetamidophenyl)-N-fluorosulfonylsulfamoyl fluoride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 313.98428 Da
Monoisotopic Mass: 0.9
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]+	314.99156	160.1
[M+Na]+	336.97350	167.3
[M-H]-	312.97700	161.9
[M+NH4]+	332.01810	174.2
[M+K]+	352.94744	163.9
[M+H-H2O]+	296.98154	151.4
[M+HCOO]-	358.98248	171.6
[M+CH3COO]-	372.99813	203.6
[M+Na-2H]-	334.95895	163.8
[M]+	313.98373	161.7
[M]-	313.98483	161.7

Literature stripe

literature stripe

Patent stripe

patents stripe