CID 1869780

477735-11-8

Structural Information

Molecular Formula
C22H17BrN4S
SMILES
C1=CC=C(C=C1)/C=C/CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C22H17BrN4S/c23-19-8-10-20(11-9-19)27-21(18-12-14-24-15-13-18)25-26-22(27)28-16-4-7-17-5-2-1-3-6-17/h1-15H,16H2/b7-4+
InChIKey
JBYBTQWIQANGEN-QPJJXVBHSA-N
Compound name
4-[4-(4-bromophenyl)-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.03574 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.04302 188.1
[M+Na]+ 471.02496 200.7
[M-H]- 447.02846 198.5
[M+NH4]+ 466.06956 198.5
[M+K]+ 486.99890 185.3
[M+H-H2O]+ 431.03300 185.1
[M+HCOO]- 493.03394 202.0
[M+CH3COO]- 507.04959 199.6
[M+Na-2H]- 469.01041 190.8
[M]+ 448.03519 208.7
[M]- 448.03629 208.7
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.