CID 118136

Einecs 251-842-2

Structural Information

Molecular Formula
C13H28NO2
SMILES
CCCCCCCCC(C(=O)O)[N+](C)(C)C
InChI
InChI=1S/C13H27NO2/c1-5-6-7-8-9-10-11-12(13(15)16)14(2,3)4/h12H,5-11H2,1-4H3/p+1
InChIKey
AATOGXGPMOMOQY-UHFFFAOYSA-O
Compound name
1-carboxynonyl(trimethyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

305
Patents

230.212 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.21928 157.3
[M+Na]+ 253.20122 161.1
[M-H]- 229.20472 157.1
[M+NH4]+ 248.24582 175.3
[M+K]+ 269.17516 155.0
[M+H-H2O]+ 213.20926 155.0
[M+HCOO]- 275.21020 176.7
[M+CH3COO]- 289.22585 191.1
[M+Na-2H]- 251.18667 161.7
[M]+ 230.21145 159.1
[M]- 230.21255 159.1
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