CID 1991977

585555-96-0

Structural Information

Molecular Formula
C22H19BrN4OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC(=CC=C3)Br)C4=CN=CC=C4
InChI
InChI=1S/C22H19BrN4OS/c1-2-28-20-10-8-19(9-11-20)27-21(17-6-4-12-24-14-17)25-26-22(27)29-15-16-5-3-7-18(23)13-16/h3-14H,2,15H2,1H3
InChIKey
VUCHSGHAFPOQKJ-UHFFFAOYSA-N
Compound name
3-[5-[(3-bromophenyl)methylsulfanyl]-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.0463 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.053576 191.7
[M+Na]+ 489.035518 204.4
[M-H]- 465.039024 202.4
[M+NH4]+ 484.080123 201.5
[M+K]+ 505.009458 190.1
[M+H-H2O]+ 449.043560 188.6
[M+HCOO]- 511.044501 205.5
[M+CH3COO]- 525.060151 203.2
[M+Na-2H]- 487.020966 193.9
[M]+ 466.04575142 214.5
[M]- 466.04684858 214.5
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.