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 207.4
[M+Na]+ 546.04572 218.4
[M-H]- 522.04922 219.2
[M+NH4]+ 541.09032 215.9
[M+K]+ 562.01966 205.3
[M+H-H2O]+ 506.05376 204.0
[M+HCOO]- 568.05470 220.7
[M+CH3COO]- 582.07035 217.9
[M+Na-2H]- 544.03117 206.8
[M]+ 523.05595 232.3
[M]- 523.05705 232.3
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.