CID 3838997

618441-29-5

Structural Information

Molecular Formula
C25H22BrN3O3S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C25H22BrN3O3S/c1-17-7-11-20(12-8-17)32-15-24-27-28-25(29(24)22-6-4-3-5-21(22)26)33-16-23(30)18-9-13-19(31-2)14-10-18/h3-14H,15-16H2,1-2H3
InChIKey
UKZAVVOTMBBNPL-UHFFFAOYSA-N
Compound name
2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-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

523.0565 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.06378 206.8
[M+Na]+ 546.04572 213.1
[M+NH4]+ 541.09032 209.8
[M+K]+ 562.01966 210.8
[M-H]- 522.04922 211.2
[M+Na-2H]- 544.03117 213.1
[M]+ 523.05595 208.4
[M]- 523.05705 208.4
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.