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 156.3
[M+Na]+ 260.11697 164.2
[M-H]- 236.12047 156.7
[M+NH4]+ 255.16157 171.0
[M+K]+ 276.09091 161.3
[M+H-H2O]+ 220.12501 142.9
[M+HCOO]- 282.12595 173.4
[M+CH3COO]- 296.14160 209.0
[M+Na-2H]- 258.10242 156.3
[M]+ 237.12720 148.0
[M]- 237.12830 148.0
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