CID 1860596

477735-13-0

Structural Information

Molecular Formula
C24H22N4OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SC/C=C/C3=CC=CC=C3)C4=CN=CC=C4
InChI
InChI=1S/C24H22N4OS/c1-2-29-22-14-12-21(13-15-22)28-23(20-11-6-16-25-18-20)26-27-24(28)30-17-7-10-19-8-4-3-5-9-19/h3-16,18H,2,17H2,1H3/b10-7+
InChIKey
QXDIWKYIDFXAOI-JXMROGBWSA-N
Compound name
3-[4-(4-ethoxyphenyl)-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

414.15143 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.15871 199.4
[M+Na]+ 437.14065 216.5
[M+NH4]+ 432.18525 206.5
[M+K]+ 453.11459 206.0
[M-H]- 413.14415 206.2
[M+Na-2H]- 435.12610 210.9
[M]+ 414.15088 204.4
[M]- 414.15198 204.4
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.