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]+ 467.05358 191.7
[M+Na]+ 489.03552 204.4
[M-H]- 465.03902 202.4
[M+NH4]+ 484.08012 201.5
[M+K]+ 505.00946 190.1
[M+H-H2O]+ 449.04356 188.6
[M+HCOO]- 511.04450 205.5
[M+CH3COO]- 525.06015 203.2
[M+Na-2H]- 487.02097 193.9
[M]+ 466.04575 214.5
[M]- 466.04685 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.