CID 123213

1072-24-8

Structural Information

Molecular Formula

C₁₁H₂₄O₄S

SMILES

CCCCCCCCCCCOS(=O)(=O)O

InChI

InChI=1S/C11H24O4S/c1-2-3-4-5-6-7-8-9-10-11-15-16(12,13)14/h2-11H2,1H3,(H,12,13,14)

InChIKey

OBYIEPMKXIBQEV-UHFFFAOYSA-N

Compound name

undecyl hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1154
Patents: 252.13953 Da
Monoisotopic Mass: 4.2
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]+	253.146806	159.3
[M+Na]+	275.128748	164.5
[M-H]-	251.132254	157.4
[M+NH4]+	270.173353	176.3
[M+K]+	291.102688	161.9
[M+H-H2O]+	235.136790	153.8
[M+HCOO]-	297.137731	174.3
[M+CH3COO]-	311.153381	190.0
[M+Na-2H]-	273.114196	160.8
[M]+	252.13898142	166.5
[M]-	252.14007858	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe