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

14
Patents

253.09819 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.105466 161.9
[M+Na]+ 276.087408 170.7
[M-H]- 252.090914 163.6
[M+NH4]+ 271.132013 177.0
[M+K]+ 292.061348 166.2
[M+H-H2O]+ 236.095450 150.4
[M+HCOO]- 298.096391 175.9
[M+CH3COO]- 312.112041 209.9
[M+Na-2H]- 274.072856 161.9
[M]+ 253.09764142 156.6
[M]- 253.09873858 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