CID 21163299

147722-19-8

Structural Information

Molecular Formula

C₁₁H₂₃BrO₃S

SMILES

C(CCCCCS(=O)(=O)O)CCCCCBr

InChI

InChI=1S/C11H23BrO3S/c12-10-8-6-4-2-1-3-5-7-9-11-16(13,14)15/h1-11H2,(H,13,14,15)

InChIKey

OUNZUTGCOUUSSS-UHFFFAOYSA-N

Compound name

11-bromoundecane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 314.0551 Da
Monoisotopic Mass: 4.0
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]+	315.06238	159.4
[M+Na]+	337.04432	168.6
[M-H]-	313.04782	160.4
[M+NH4]+	332.08892	177.8
[M+K]+	353.01826	155.5
[M+H-H2O]+	297.05236	159.3
[M+HCOO]-	359.05330	172.3
[M+CH3COO]-	373.06895	197.4
[M+Na-2H]-	335.02977	162.7
[M]+	314.05455	183.1
[M]-	314.05565	183.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe