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

5
Patents

265.09818 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.10546 160.9
[M+Na]+ 288.08740 167.6
[M-H]- 264.09090 164.4
[M+NH4]+ 283.13200 169.4
[M+K]+ 304.06134 166.4
[M+H-H2O]+ 248.09544 143.5
[M+HCOO]- 310.09638 173.9
[M+CH3COO]- 324.11203 212.4
[M+Na-2H]- 286.07285 161.4
[M]+ 265.09763 161.7
[M]- 265.09873 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