CID 47053

Carbamic acid, methyl-, 4-(3-(trimethylammonio)propyl)phenyl ester, iodide

Structural Information

Molecular Formula
C14H23N2O2
SMILES
CNC(=O)OC1=CC=C(C=C1)CCC[N+](C)(C)C
InChI
InChI=1S/C14H22N2O2/c1-15-14(17)18-13-9-7-12(8-10-13)6-5-11-16(2,3)4/h7-10H,5-6,11H2,1-4H3/p+1
InChIKey
DZKXWRRDAJVYLO-UHFFFAOYSA-O
Compound name
trimethyl-[3-[4-(methylcarbamoyloxy)phenyl]propyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.17595 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.183226 158.2
[M+Na]+ 274.165168 163.4
[M-H]- 250.168674 163.1
[M+NH4]+ 269.209773 175.7
[M+K]+ 290.139108 156.7
[M+H-H2O]+ 234.173210 154.2
[M+HCOO]- 296.174151 182.2
[M+CH3COO]- 310.189801 195.9
[M+Na-2H]- 272.150616 166.1
[M]+ 251.17540142 159.8
[M]- 251.17649858 159.8
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.