CID 3842047

618441-34-2

Structural Information

Molecular Formula
C24H19BrN4O4S
SMILES
CC1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3Br)SCC(=O)C4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C24H19BrN4O4S/c1-16-9-11-19(12-10-16)33-14-23-26-27-24(28(23)21-8-3-2-7-20(21)25)34-15-22(30)17-5-4-6-18(13-17)29(31)32/h2-13H,14-15H2,1H3
InChIKey
UWYVHMOEPCJKPR-UHFFFAOYSA-N
Compound name
2-[[4-(2-bromophenyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.03107 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.03835 209.4
[M+Na]+ 561.02029 217.8
[M-H]- 537.02379 221.2
[M+NH4]+ 556.06489 215.9
[M+K]+ 576.99423 200.9
[M+H-H2O]+ 521.02833 209.2
[M+HCOO]- 583.02927 223.3
[M+CH3COO]- 597.04492 232.9
[M+Na-2H]- 559.00574 212.0
[M]+ 538.03052 231.0
[M]- 538.03162 231.0
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.