CID 1889280

726158-21-0

Structural Information

Molecular Formula

C₂₁H₁₅BrFN₅OS

SMILES

C1=CC=C(C(=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)F

InChI

InChI=1S/C21H15BrFN5OS/c22-15-7-9-16(10-8-15)28-20(14-4-3-11-24-12-14)26-27-21(28)30-13-19(29)25-18-6-2-1-5-17(18)23/h1-12H,13H2,(H,25,29)

InChIKey

AZQRJHCUIYXKSJ-UHFFFAOYSA-N

Compound name

2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 483.01648 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	484.023756	192.4
[M+Na]+	506.005698	204.4
[M-H]-	482.009204	202.1
[M+NH4]+	501.050303	201.0
[M+K]+	521.979638	189.4
[M+H-H2O]+	466.013740	188.2
[M+HCOO]-	528.014681	205.6
[M+CH3COO]-	542.030331	203.1
[M+Na-2H]-	503.991146	194.7
[M]+	483.01593142	212.4
[M]-	483.01702858	212.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.