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

16
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 172.3
[M+Na]+ 336.08740 179.9
[M-H]- 312.09090 176.5
[M+NH4]+ 331.13200 184.5
[M+K]+ 352.06134 171.8
[M+H-H2O]+ 296.09544 163.7
[M+HCOO]- 358.09638 186.4
[M+CH3COO]- 372.11203 182.0
[M+Na-2H]- 334.07285 176.1
[M]+ 313.09763 170.2
[M]- 313.09873 170.2
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