CID 14931

Undecoylium chloride-iodine

Structural Information

Molecular Formula
C12H17N2O3
SMILES
CCC(=O)OCCNC(=O)C[N+]1=CC=CC=C1
InChI
InChI=1S/C12H16N2O3/c1-2-12(16)17-9-6-13-11(15)10-14-7-4-3-5-8-14/h3-5,7-8H,2,6,9-10H2,1H3/p+1
InChIKey
LXSGKLVTNIHLNQ-UHFFFAOYSA-O
Compound name
2-[(2-pyridin-1-ium-1-ylacetyl)amino]ethyl propanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

230
Patents

237.12392 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.13120 152.4
[M+Na]+ 260.11314 164.3
[M+NH4]+ 255.15774 159.4
[M+K]+ 276.08708 159.8
[M-H]- 236.11664 154.4
[M+Na-2H]- 258.09859 158.4
[M]+ 237.12337 154.6
[M]- 237.12447 154.6
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

No patent data available for this compound.