CID 3062326

2-amino-3-chloro-5-(2-(cyclopentylamino)-1-hydroxyethyl)benzonitrile monohydrochloride

Structural Information

Molecular Formula
C14H18ClN3O
SMILES
C1CCC(C1)NCC(C2=CC(=C(C(=C2)Cl)N)C#N)O
InChI
InChI=1S/C14H18ClN3O/c15-12-6-9(5-10(7-16)14(12)17)13(19)8-18-11-3-1-2-4-11/h5-6,11,13,18-19H,1-4,8,17H2
InChIKey
PLRYUCQKGVYNQF-UHFFFAOYSA-N
Compound name
2-amino-3-chloro-5-[2-(cyclopentylamino)-1-hydroxyethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

279.11383 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12111 169.8
[M+Na]+ 302.10305 178.0
[M-H]- 278.10655 173.4
[M+NH4]+ 297.14765 185.1
[M+K]+ 318.07699 171.0
[M+H-H2O]+ 262.11109 157.3
[M+HCOO]- 324.11203 183.5
[M+CH3COO]- 338.12768 211.0
[M+Na-2H]- 300.08850 168.6
[M]+ 279.11328 161.7
[M]- 279.11438 161.7
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