CID 2043399

431990-81-7

Structural Information

Molecular Formula
C21H15BrN4OS
SMILES
C1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C21H15BrN4OS/c22-17-6-8-18(9-7-17)26-20(16-10-12-23-13-11-16)24-25-21(26)28-14-19(27)15-4-2-1-3-5-15/h1-13H,14H2
InChIKey
JYMWBMBERYJRFD-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.01498 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.02226 186.4
[M+Na]+ 473.00420 198.6
[M-H]- 449.00770 197.1
[M+NH4]+ 468.04880 196.4
[M+K]+ 488.97814 184.6
[M+H-H2O]+ 433.01224 183.6
[M+HCOO]- 495.01318 199.8
[M+CH3COO]- 509.02883 198.0
[M+Na-2H]- 470.98965 189.0
[M]+ 450.01443 207.5
[M]- 450.01553 207.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.