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 161.9
[M+Na]+ 276.08741 170.7
[M-H]- 252.09091 163.6
[M+NH4]+ 271.13201 177.0
[M+K]+ 292.06135 166.2
[M+H-H2O]+ 236.09545 150.4
[M+HCOO]- 298.09639 175.9
[M+CH3COO]- 312.11204 209.9
[M+Na-2H]- 274.07286 161.9
[M]+ 253.09764 156.6
[M]- 253.09874 156.6
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