CID 1418000

477330-83-9

Structural Information

Molecular Formula
C22H17BrN4O2S
SMILES
COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H17BrN4O2S/c1-29-19-10-4-15(5-11-19)20(28)14-30-22-26-25-21(16-3-2-12-24-13-16)27(22)18-8-6-17(23)7-9-18/h2-13H,14H2,1H3
InChIKey
GNENBRSPBRZGIV-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.02557 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.032846 193.6
[M+Na]+ 503.014788 205.7
[M-H]- 479.018294 204.5
[M+NH4]+ 498.059393 202.5
[M+K]+ 518.988728 192.1
[M+H-H2O]+ 463.022830 190.5
[M+HCOO]- 525.023771 206.7
[M+CH3COO]- 539.039421 204.8
[M+Na-2H]- 501.000236 195.1
[M]+ 480.02502142 216.5
[M]- 480.02611858 216.5
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.