CID 1272969

3-[(2-fluorophenyl)methylthio]-4-(4-methylphenyl)-5-(4-pyridyl)-1,2,4-triazole

Structural Information

Molecular Formula
C21H17FN4S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC=CC=C3F)C4=CC=NC=C4
InChI
InChI=1S/C21H17FN4S/c1-15-6-8-18(9-7-15)26-20(16-10-12-23-13-11-16)24-25-21(26)27-14-17-4-2-3-5-19(17)22/h2-13H,14H2,1H3
InChIKey
VDJVAVQQGSUYSN-UHFFFAOYSA-N
Compound name
4-[5-[(2-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.11578 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.12306 187.9
[M+Na]+ 399.10500 198.9
[M-H]- 375.10850 195.1
[M+NH4]+ 394.14960 196.8
[M+K]+ 415.07894 189.7
[M+H-H2O]+ 359.11304 175.7
[M+HCOO]- 421.11398 202.2
[M+CH3COO]- 435.12963 197.6
[M+Na-2H]- 397.09045 187.6
[M]+ 376.11523 189.8
[M]- 376.11633 189.8
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.