CID 3062318

1-(4-amino-3-cyan-5-fluor-phenyl)-2-isopropylamino-aethanol-hydrochlorid [german]

Structural Information

Molecular Formula
C12H16FN3O
SMILES
CC(C)NCC(C1=CC(=C(C(=C1)F)N)C#N)O
InChI
InChI=1S/C12H16FN3O/c1-7(2)16-6-11(17)8-3-9(5-14)12(15)10(13)4-8/h3-4,7,11,16-17H,6,15H2,1-2H3
InChIKey
MFRBPJRUPWATBJ-UHFFFAOYSA-N
Compound name
2-amino-3-fluoro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

237.12775 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.13503 155.6
[M+Na]+ 260.11697 164.2
[M+NH4]+ 255.16157 158.3
[M+K]+ 276.09091 156.3
[M-H]- 236.12047 148.6
[M+Na-2H]- 258.10242 156.4
[M]+ 237.12720 153.7
[M]- 237.12830 153.7
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