CID 24905401

1056901-62-2

Structural Information

Molecular Formula
C17H16ClN3O
SMILES
C1=CC(=CC=C1C2=CNN=C2)[C@@](CN)(C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1
InChIKey
IIRWNGPLJQXWFJ-KRWDZBQOSA-N
Compound name
(1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

58
Patents

313.09818 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10546 173.7
[M+Na]+ 336.08740 187.6
[M+NH4]+ 331.13200 181.1
[M+K]+ 352.06134 182.0
[M-H]- 312.09090 178.0
[M+Na-2H]- 334.07285 183.0
[M]+ 313.09763 177.2
[M]- 313.09873 177.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe