CID 3062324

2-amino-3-chloro-5-(2-(cyclobutylamino)-1-hydroxyethyl)benzonitrile hydrochloride

Structural Information

Molecular Formula
C13H16ClN3O
SMILES
C1CC(C1)NCC(C2=CC(=C(C(=C2)Cl)N)C#N)O
InChI
InChI=1S/C13H16ClN3O/c14-11-5-8(4-9(6-15)13(11)16)12(18)7-17-10-2-1-3-10/h4-5,10,12,17-18H,1-3,7,16H2
InChIKey
IIZIPWZHPUFMQH-UHFFFAOYSA-N
Compound name
2-amino-3-chloro-5-[2-(cyclobutylamino)-1-hydroxyethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

265.09818 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.105456 160.9
[M+Na]+ 288.087398 167.6
[M-H]- 264.090904 164.4
[M+NH4]+ 283.132003 169.4
[M+K]+ 304.061338 166.4
[M+H-H2O]+ 248.095440 143.5
[M+HCOO]- 310.096381 173.9
[M+CH3COO]- 324.112031 212.4
[M+Na-2H]- 286.072846 161.4
[M]+ 265.09763142 161.7
[M]- 265.09872858 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