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

29
Patents

279.11383 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.121106 169.8
[M+Na]+ 302.103048 178.0
[M-H]- 278.106554 173.4
[M+NH4]+ 297.147653 185.1
[M+K]+ 318.076988 171.0
[M+H-H2O]+ 262.111090 157.3
[M+HCOO]- 324.112031 183.5
[M+CH3COO]- 338.127681 211.0
[M+Na-2H]- 300.088496 168.6
[M]+ 279.11328142 161.7
[M]- 279.11437858 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