CID 3991

M-(n,n,n-trimethylammonio)-2,2,2-trifluoro-1,1-dihydroxyethylbenzene

Structural Information

Molecular Formula
C11H15F3NO2
SMILES
C[N+](C)(C)C1=CC=CC(=C1)C(C(F)(F)F)(O)O
InChI
InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
InChIKey
KGVDBJQLTHWAJF-UHFFFAOYSA-N
Compound name
trimethyl-[3-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

250.10548 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.11276 147.6
[M+Na]+ 273.09470 155.1
[M-H]- 249.09820 146.8
[M+NH4]+ 268.13930 164.1
[M+K]+ 289.06864 147.3
[M+H-H2O]+ 233.10274 143.4
[M+HCOO]- 295.10368 163.2
[M+CH3COO]- 309.11933 186.8
[M+Na-2H]- 271.08015 157.7
[M]+ 250.10493 141.8
[M]- 250.10603 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe