CID 1390936

477329-58-1

Structural Information

Molecular Formula
C23H22N4O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC(=CC=C3)OC)C4=CN=CC=C4
InChI
InChI=1S/C23H22N4O2S/c1-3-29-20-11-9-19(10-12-20)27-22(18-7-5-13-24-15-18)25-26-23(27)30-16-17-6-4-8-21(14-17)28-2/h4-15H,3,16H2,1-2H3
InChIKey
SVXVEHBBXVFGAX-UHFFFAOYSA-N
Compound name
3-[4-(4-ethoxyphenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.14636 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.15364 200.1
[M+Na]+ 441.13558 209.4
[M-H]- 417.13908 208.2
[M+NH4]+ 436.18018 207.0
[M+K]+ 457.10952 201.7
[M+H-H2O]+ 401.14362 188.1
[M+HCOO]- 463.14456 215.0
[M+CH3COO]- 477.16021 209.0
[M+Na-2H]- 439.12103 199.6
[M]+ 418.14581 205.9
[M]- 418.14691 205.9
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.