CID 216054

37029-98-4

Structural Information

Molecular Formula
C18H28NO
SMILES
CC[N+](CC)(CC)CCC(C)(C#CC1=CC=CC=C1)O
InChI
InChI=1S/C18H28NO/c1-5-19(6-2,7-3)16-15-18(4,20)14-13-17-11-9-8-10-12-17/h8-12,20H,5-7,15-16H2,1-4H3/q+1
InChIKey
KMDMQMGLYYWGHV-UHFFFAOYSA-N
Compound name
triethyl-(3-hydroxy-3-methyl-5-phenylpent-4-ynyl)azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.2171 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.22438 175.4
[M+Na]+ 297.20632 181.9
[M-H]- 273.20982 176.9
[M+NH4]+ 292.25092 189.6
[M+K]+ 313.18026 172.3
[M+H-H2O]+ 257.21436 165.7
[M+HCOO]- 319.21530 189.2
[M+CH3COO]- 333.23095 203.0
[M+Na-2H]- 295.19177 181.0
[M]+ 274.21655 170.2
[M]- 274.21765 170.2
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.