CID 1887980

2-{[4-(4-bromophenyl)-5-(3-pyridinyl)-4h-1,2,4-triazol-3-yl]sulfanyl}-1-(4-methylphenyl)ethanone

Structural Information

Molecular Formula
C22H17BrN4OS
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H17BrN4OS/c1-15-4-6-16(7-5-15)20(28)14-29-22-26-25-21(17-3-2-12-24-13-17)27(22)19-10-8-18(23)9-11-19/h2-13H,14H2,1H3
InChIKey
MHBPBNIXHKPVHX-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.03064 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.03792 191.1
[M+Na]+ 487.01986 203.7
[M-H]- 463.02336 202.0
[M+NH4]+ 482.06446 200.9
[M+K]+ 502.99380 189.4
[M+H-H2O]+ 447.02790 188.3
[M+HCOO]- 509.02884 204.1
[M+CH3COO]- 523.04449 202.6
[M+Na-2H]- 485.00531 192.5
[M]+ 464.03009 212.9
[M]- 464.03119 212.9
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.