CID 46558

Carbamic acid, methyl-, 3-(beta-(trimethylammonio)ethyl)phenyl ester, iodide

Structural Information

Molecular Formula
C13H21N2O2
SMILES
CNC(=O)OC1=CC=CC(=C1)CC[N+](C)(C)C
InChI
InChI=1S/C13H20N2O2/c1-14-13(16)17-12-7-5-6-11(10-12)8-9-15(2,3)4/h5-7,10H,8-9H2,1-4H3/p+1
InChIKey
CHBAVXJBHRLBAQ-UHFFFAOYSA-O
Compound name
trimethyl-[2-[3-(methylcarbamoyloxy)phenyl]ethyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.16031 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.16759 153.4
[M+Na]+ 260.14953 159.1
[M-H]- 236.15303 158.5
[M+NH4]+ 255.19413 171.5
[M+K]+ 276.12347 152.7
[M+H-H2O]+ 220.15757 149.6
[M+HCOO]- 282.15851 177.8
[M+CH3COO]- 296.17416 192.9
[M+Na-2H]- 258.13498 161.9
[M]+ 237.15976 154.6
[M]- 237.16086 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.