CID 6482095

3,4-diphenyl-5-(4-pyrrolidin-1-ylbut-2-ynylsulfanyl)-1,2,4-triazole

Structural Information

Molecular Formula
C22H22N4S
SMILES
C1CCN(C1)CC#CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4S/c1-3-11-19(12-4-1)21-23-24-22(26(21)20-13-5-2-6-14-20)27-18-10-9-17-25-15-7-8-16-25/h1-6,11-14H,7-8,15-18H2
InChIKey
XTAIVMVFYVZYAZ-UHFFFAOYSA-N
Compound name
3,4-diphenyl-5-(4-pyrrolidin-1-ylbut-2-ynylsulfanyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.15652 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.16380 189.5
[M+Na]+ 397.14574 199.2
[M-H]- 373.14924 193.0
[M+NH4]+ 392.19034 198.1
[M+K]+ 413.11968 189.3
[M+H-H2O]+ 357.15378 171.8
[M+HCOO]- 419.15472 197.3
[M+CH3COO]- 433.17037 196.2
[M+Na-2H]- 395.13119 184.5
[M]+ 374.15597 183.5
[M]- 374.15707 183.5
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.