CID 40720

6-hydroxy-6-phenyl-n,n,n-triethyl-4-hexyn-1-aminium iodide

Structural Information

Molecular Formula
C18H28NO
SMILES
CC[N+](CC)(CC)CCCC#CC(C1=CC=CC=C1)O
InChI
InChI=1S/C18H28NO/c1-4-19(5-2,6-3)16-12-8-11-15-18(20)17-13-9-7-10-14-17/h7,9-10,13-14,18,20H,4-6,8,12,16H2,1-3H3/q+1
InChIKey
QZMVFSRQEHNKQD-UHFFFAOYSA-N
Compound name
triethyl-(6-hydroxy-6-phenylhex-4-ynyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.2171 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.22438 173.9
[M+Na]+ 297.20632 179.8
[M-H]- 273.20982 175.0
[M+NH4]+ 292.25092 188.0
[M+K]+ 313.18026 170.0
[M+H-H2O]+ 257.21436 163.7
[M+HCOO]- 319.21530 188.2
[M+CH3COO]- 333.23095 203.3
[M+Na-2H]- 295.19177 177.7
[M]+ 274.21655 168.5
[M]- 274.21765 168.5
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.