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
3
Annotation Hits

0
References

149
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 155.0
[M+Na]+ 260.11314 160.2
[M-H]- 236.11664 157.0
[M+NH4]+ 255.15774 170.5
[M+K]+ 276.08708 153.2
[M+H-H2O]+ 220.12118 149.9
[M+HCOO]- 282.12212 177.1
[M+CH3COO]- 296.13777 185.3
[M+Na-2H]- 258.09859 161.9
[M]+ 237.12337 155.8
[M]- 237.12447 155.8
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.