CID 119669

Caprylyl betaine

Structural Information

Molecular Formula
C12H26NO2
SMILES
CCCCCCCC[N+](C)(C)CC(=O)O
InChI
InChI=1S/C12H25NO2/c1-4-5-6-7-8-9-10-13(2,3)11-12(14)15/h4-11H2,1-3H3/p+1
InChIKey
YPUUGRMTUUCONZ-UHFFFAOYSA-O
Compound name
carboxymethyl-dimethyl-octylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

601
Patents

216.19635 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.20363 152.9
[M+Na]+ 239.18557 157.3
[M-H]- 215.18907 152.7
[M+NH4]+ 234.23017 171.4
[M+K]+ 255.15951 151.0
[M+H-H2O]+ 199.19361 150.6
[M+HCOO]- 261.19455 173.5
[M+CH3COO]- 275.21020 187.4
[M+Na-2H]- 237.17102 159.0
[M]+ 216.19580 154.9
[M]- 216.19690 154.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe