CID 71254

Flerobuterol hcl

Structural Information

Molecular Formula
C12H18FNO
SMILES
CC(C)(C)NCC(C1=CC=CC=C1F)O
InChI
InChI=1S/C12H18FNO/c1-12(2,3)14-8-11(15)9-6-4-5-7-10(9)13/h4-7,11,14-15H,8H2,1-3H3
InChIKey
XTJMTDZHCLBKFU-UHFFFAOYSA-N
Compound name
2-(tert-butylamino)-1-(2-fluorophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

430
Patents

211.13724 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.14452 148.4
[M+Na]+ 234.12646 154.5
[M-H]- 210.12996 149.3
[M+NH4]+ 229.17106 166.5
[M+K]+ 250.10040 151.9
[M+H-H2O]+ 194.13450 142.0
[M+HCOO]- 256.13544 168.1
[M+CH3COO]- 270.15109 189.0
[M+Na-2H]- 232.11191 152.9
[M]+ 211.13669 146.2
[M]- 211.13779 146.2
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