CID 1122655

Neurokinin-1 receptor antagonist

Structural Information

Molecular Formula
C21H16ClN5OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C21H16ClN5OS/c22-16-5-4-6-17(13-16)24-19(28)14-29-21-26-25-20(15-9-11-23-12-10-15)27(21)18-7-2-1-3-8-18/h1-13H,14H2,(H,24,28)
InChIKey
PFPSZGPAQFBVHZ-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1913
Patents

421.07642 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.08370 195.5
[M+Na]+ 444.06564 204.7
[M-H]- 420.06914 203.6
[M+NH4]+ 439.11024 202.6
[M+K]+ 460.03958 195.8
[M+H-H2O]+ 404.07368 184.1
[M+HCOO]- 466.07462 206.6
[M+CH3COO]- 480.09027 204.2
[M+Na-2H]- 442.05109 196.5
[M]+ 421.07587 199.4
[M]- 421.07697 199.4
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