CID 414173

O-methylcandicine iodide

Structural Information

Molecular Formula
C12H20NO
SMILES
C[N+](C)(C)CCC1=CC=C(C=C1)OC
InChI
InChI=1S/C12H20NO/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11/h5-8H,9-10H2,1-4H3/q+1
InChIKey
NHOVBJTUKSSPGY-UHFFFAOYSA-N
Compound name
2-(4-methoxyphenyl)ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

194.1545 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.16178 142.7
[M+Na]+ 217.14372 149.7
[M-H]- 193.14722 148.1
[M+NH4]+ 212.18832 163.1
[M+K]+ 233.11766 143.3
[M+H-H2O]+ 177.15176 139.7
[M+HCOO]- 239.15270 167.1
[M+CH3COO]- 253.16835 184.9
[M+Na-2H]- 215.12917 152.5
[M]+ 194.15395 144.6
[M]- 194.15505 144.6
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

patents stripe