CID 41848

Benzonitrile, 2-amino-5-(2-(tert-butylamino)-1-hydroxyethyl)-3-fluoro-, hydrochloride

Structural Information

Molecular Formula
C13H18FN3O
SMILES
CC(C)(C)NCC(C1=CC(=C(C(=C1)F)N)C#N)O
InChI
InChI=1S/C13H18FN3O/c1-13(2,3)17-7-11(18)8-4-9(6-15)12(16)10(14)5-8/h4-5,11,17-18H,7,16H2,1-3H3
InChIKey
XNINHKMSAKSUNU-UHFFFAOYSA-N
Compound name
2-amino-5-[2-(tert-butylamino)-1-hydroxyethyl]-3-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

251.14339 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15067 162.4
[M+Na]+ 274.13261 170.5
[M-H]- 250.13611 163.0
[M+NH4]+ 269.17721 176.8
[M+K]+ 290.10655 167.6
[M+H-H2O]+ 234.14065 149.3
[M+HCOO]- 296.14159 178.7
[M+CH3COO]- 310.15724 210.6
[M+Na-2H]- 272.11806 163.5
[M]+ 251.14284 154.4
[M]- 251.14394 154.4
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