CID 3842049

618441-36-4

Structural Information

Molecular Formula
C24H19BrClN3O2S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H19BrClN3O2S/c1-16-6-12-19(13-7-16)31-14-23-27-28-24(29(23)21-5-3-2-4-20(21)25)32-15-22(30)17-8-10-18(26)11-9-17/h2-13H,14-15H2,1H3
InChIKey
YPMHMPFJSFOGLJ-UHFFFAOYSA-N
Compound name
2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(4-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.007 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.01428 204.7
[M+Na]+ 549.99622 217.5
[M-H]- 525.99972 216.7
[M+NH4]+ 545.04082 214.3
[M+K]+ 565.97016 202.7
[M+H-H2O]+ 510.00426 201.9
[M+HCOO]- 572.00520 213.9
[M+CH3COO]- 586.02085 215.7
[M+Na-2H]- 547.98167 204.3
[M]+ 527.00645 230.3
[M]- 527.00755 230.3
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.