CID 1984654

578762-54-6

Structural Information

Molecular Formula
C22H18F2N4OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC=C3F)F)C4=CN=CC=C4
InChI
InChI=1S/C22H18F2N4OS/c1-2-29-17-10-8-16(9-11-17)28-21(15-5-4-12-25-13-15)26-27-22(28)30-14-18-19(23)6-3-7-20(18)24/h3-13H,2,14H2,1H3
InChIKey
OBVCTUKYPJCMNZ-UHFFFAOYSA-N
Compound name
3-[5-[(2,6-difluorophenyl)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

424.11694 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.12422 198.6
[M+Na]+ 447.10616 209.6
[M-H]- 423.10966 204.5
[M+NH4]+ 442.15076 205.5
[M+K]+ 463.08010 200.3
[M+H-H2O]+ 407.11420 185.1
[M+HCOO]- 469.11514 211.6
[M+CH3COO]- 483.13079 207.3
[M+Na-2H]- 445.09161 196.5
[M]+ 424.11639 201.5
[M]- 424.11749 201.5
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.