CID 110337

68460-04-8

Structural Information

Molecular Formula

C₈H₁₁NO₆S₂

SMILES

C1=CC=C(C=C1)S(=O)(=O)NCCOS(=O)(=O)O

InChI

InChI=1S/C8H11NO6S2/c10-16(11,8-4-2-1-3-5-8)9-6-7-15-17(12,13)14/h1-5,9H,6-7H2,(H,12,13,14)

InChIKey

KMOLGYBMFSYGTI-UHFFFAOYSA-N

Compound name

2-(benzenesulfonamido)ethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.00278 Da
Monoisotopic Mass: -0.2
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]+	282.01006	158.0
[M+Na]+	303.99200	164.6
[M-H]-	279.99550	159.4
[M+NH4]+	299.03660	172.5
[M+K]+	319.96594	160.4
[M+H-H2O]+	264.00004	151.6
[M+HCOO]-	326.00098	170.0
[M+CH3COO]-	340.01663	189.4
[M+Na-2H]-	301.97745	163.9
[M]+	281.00223	161.9
[M]-	281.00333	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe