CID 1298852

477318-70-0

Structural Information

Molecular Formula
C22H18BrN5OS
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C22H18BrN5OS/c1-15-5-7-19(8-6-15)28-21(16-9-11-24-12-10-16)26-27-22(28)30-14-20(29)25-18-4-2-3-17(23)13-18/h2-13H,14H2,1H3,(H,25,29)
InChIKey
MDTQMOZALMMYDC-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.04153 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.04881 193.2
[M+Na]+ 502.03075 204.7
[M-H]- 478.03425 204.0
[M+NH4]+ 497.07535 202.0
[M+K]+ 518.00469 190.0
[M+H-H2O]+ 462.03879 189.7
[M+HCOO]- 524.03973 207.0
[M+CH3COO]- 538.05538 204.0
[M+Na-2H]- 500.01620 195.6
[M]+ 479.04098 214.2
[M]- 479.04208 214.2
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

No patent data available for this compound.