CID 41846

Benzyl alcohol, 4-amino-alpha-((tert-butylamino)methyl)-3-fluoro-5-iodo-, hydrochloride

Structural Information

Molecular Formula
C12H18FIN2O
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)I)N)F)O
InChI
InChI=1S/C12H18FIN2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3
InChIKey
FIZFDYUAZUOPFK-UHFFFAOYSA-N
Compound name
1-(4-amino-3-fluoro-5-iodophenyl)-2-(tert-butylamino)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

352.0448 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.05208 173.6
[M+Na]+ 375.03402 173.1
[M-H]- 351.03752 167.6
[M+NH4]+ 370.07862 185.3
[M+K]+ 391.00796 175.9
[M+H-H2O]+ 335.04206 163.1
[M+HCOO]- 397.04300 188.0
[M+CH3COO]- 411.05865 206.3
[M+Na-2H]- 373.01947 162.6
[M]+ 352.04425 167.8
[M]- 352.04535 167.8
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