CID 3278282

577765-88-9

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 190.6
[M+Na]+ 506.96522 204.4
[M-H]- 482.96872 201.5
[M+NH4]+ 502.00982 200.5
[M+K]+ 522.93916 189.2
[M+H-H2O]+ 466.97326 188.0
[M+HCOO]- 528.97420 199.5
[M+CH3COO]- 542.98985 202.2
[M+Na-2H]- 504.95067 192.3
[M]+ 483.97545 214.1
[M]- 483.97655 214.1
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.