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 159.9
[M+Na]+ 274.13261 168.3
[M+NH4]+ 269.17721 162.4
[M+K]+ 290.10655 160.6
[M-H]- 250.13611 152.4
[M+Na-2H]- 272.11806 160.7
[M]+ 251.14284 157.9
[M]- 251.14394 157.9
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