CID 48651

(4-hydroxy-5-isopropyl-o-tolyl)trimethylammonium bromide

Structural Information

Molecular Formula
C13H22NO
SMILES
CC1=CC(=C(C=C1[N+](C)(C)C)C(C)C)O
InChI
InChI=1S/C13H21NO/c1-9(2)11-8-12(14(4,5)6)10(3)7-13(11)15/h7-9H,1-6H3/p+1
InChIKey
ACUMGVFSGZDODO-UHFFFAOYSA-O
Compound name
(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

208.17014 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.17742 145.3
[M+Na]+ 231.15936 153.1
[M-H]- 207.16286 149.9
[M+NH4]+ 226.20396 164.9
[M+K]+ 247.13330 146.0
[M+H-H2O]+ 191.16740 143.1
[M+HCOO]- 253.16834 166.8
[M+CH3COO]- 267.18399 188.1
[M+Na-2H]- 229.14481 151.7
[M]+ 208.16959 145.7
[M]- 208.17069 145.7
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