CID 11536738

N-dodecyl-n,n-(dimethylammonio)butyrate

Structural Information

Molecular Formula
C18H38NO2
SMILES
CCCCCCCCCCCC[N+](C)(C)CCCC(=O)O
InChI
InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3/p+1
InChIKey
ZFVNBVQBIZJUEY-UHFFFAOYSA-O
Compound name
3-carboxypropyl-dodecyl-dimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

521
Patents

300.29025 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.29753 180.9
[M+Na]+ 323.27947 182.8
[M-H]- 299.28297 179.5
[M+NH4]+ 318.32407 196.0
[M+K]+ 339.25341 174.9
[M+H-H2O]+ 283.28751 177.4
[M+HCOO]- 345.28845 199.5
[M+CH3COO]- 359.30410 205.5
[M+Na-2H]- 321.26492 183.9
[M]+ 300.28970 185.2
[M]- 300.29080 185.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe