CID 1386623

477330-19-1

Structural Information

Molecular Formula
C22H18BrN5O2S
SMILES
COC1=CC=CC(=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H18BrN5O2S/c1-30-19-6-2-5-17(12-19)25-20(29)14-31-22-27-26-21(15-4-3-11-24-13-15)28(22)18-9-7-16(23)8-10-18/h2-13H,14H2,1H3,(H,25,29)
InChIKey
MVQOZKYJCIIVFH-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.03647 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.04375 195.3
[M+Na]+ 518.02569 206.4
[M-H]- 494.02919 206.1
[M+NH4]+ 513.07029 203.3
[M+K]+ 533.99963 192.4
[M+H-H2O]+ 478.03373 191.7
[M+HCOO]- 540.03467 209.3
[M+CH3COO]- 554.05032 205.9
[M+Na-2H]- 516.01114 198.0
[M]+ 495.03592 217.5
[M]- 495.03702 217.5
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.