CID 20281

Cocamidopropyl betaine

Structural Information

Molecular Formula

C₁₉H₃₉N₂O₃

SMILES

CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O

InChI

InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)/p+1

InChIKey

MRUAUOIMASANKQ-UHFFFAOYSA-O

Compound name

carboxymethyl-[3-(dodecanoylamino)propyl]-dimethylazanium

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 115
References: 85468
Patents: 343.29608 Da
Monoisotopic Mass: 4.7
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]+	344.30336	189.7
[M+Na]+	366.28530	190.3
[M-H]-	342.28880	188.1
[M+NH4]+	361.32990	212.1
[M+K]+	382.25924	182.5
[M+H-H2O]+	326.29334	185.4
[M+HCOO]-	388.29428	223.8
[M+CH3COO]-	402.30993	214.2
[M+Na-2H]-	364.27075	191.6
[M]+	343.29553	193.4
[M]-	343.29663	193.4

Literature stripe

literature stripe

Patent stripe

patents stripe