CID 75614

2494-88-4

Structural Information

Molecular Formula

C₈H₁₁NO₆S₂

SMILES

C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N

InChI

InChI=1S/C8H11NO6S2/c9-7-2-1-3-8(6-7)16(10,11)5-4-15-17(12,13)14/h1-3,6H,4-5,9H2,(H,12,13,14)

InChIKey

BCLOBWIFURSERL-UHFFFAOYSA-N

Compound name

2-(3-aminophenyl)sulfonylethyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 228
Patents: 281.00278 Da
Monoisotopic Mass: -0.6
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	157.7
[M+Na]+	303.99200	165.0
[M-H]-	279.99550	158.9
[M+NH4]+	299.03660	172.1
[M+K]+	319.96594	160.5
[M+H-H2O]+	264.00004	151.5
[M+HCOO]-	326.00098	169.0
[M+CH3COO]-	340.01663	190.1
[M+Na-2H]-	301.97745	162.0
[M]+	281.00223	161.0
[M]-	281.00333	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe