CID 3278282

Salor-int l417432-1ea

Structural Information

Molecular Formula
C21H14BrClN4OS
SMILES
C1=CC=C(C(=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CN=CC=C4)Cl
InChI
InChI=1S/C21H14BrClN4OS/c22-15-7-9-16(10-8-15)27-20(14-4-3-11-24-12-14)25-26-21(27)29-13-19(28)17-5-1-2-6-18(17)23/h1-12H,13H2
InChIKey
OBUKJLHJVOFPTE-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.976 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.98328 194.0
[M+Na]+ 506.96522 202.2
[M+NH4]+ 502.00982 198.1
[M+K]+ 522.93916 198.9
[M-H]- 482.96872 198.5
[M+Na-2H]- 504.95067 201.7
[M]+ 483.97545 196.2
[M]- 483.97655 196.2
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.