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]+ 481.03285 193.6
[M+Na]+ 503.01479 205.7
[M-H]- 479.01829 204.5
[M+NH4]+ 498.05939 202.5
[M+K]+ 518.98873 192.1
[M+H-H2O]+ 463.02283 190.5
[M+HCOO]- 525.02377 206.7
[M+CH3COO]- 539.03942 204.8
[M+Na-2H]- 501.00024 195.1
[M]+ 480.02502 216.5
[M]- 480.02612 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.