CID 3041525

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

Structural Information

Molecular Formula
C12H16ClN3O
SMILES
CC(C)NCC(C1=CC(=C(C(=C1)Cl)N)C#N)O
InChI
InChI=1S/C12H16ClN3O/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
UFZQYIBXXBLRQW-UHFFFAOYSA-N
Compound name
2-amino-3-chloro-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

253.09819 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10547 156.8
[M+Na]+ 276.08741 166.7
[M+NH4]+ 271.13201 160.6
[M+K]+ 292.06135 158.4
[M-H]- 252.09091 151.5
[M+Na-2H]- 274.07286 158.6
[M]+ 253.09764 155.9
[M]- 253.09874 155.9
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