CID 6482097

4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]morpholine

Structural Information

Molecular Formula
C22H22N4OS
SMILES
C1COCCN1CC#CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C22H22N4OS/c1-3-9-19(10-4-1)21-23-24-22(26(21)20-11-5-2-6-12-20)28-18-8-7-13-25-14-16-27-17-15-25/h1-6,9-12H,13-18H2
InChIKey
IMQPKVQIYOSQIN-UHFFFAOYSA-N
Compound name
4-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.15143 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.15871 189.3
[M+Na]+ 413.14065 197.9
[M-H]- 389.14415 192.3
[M+NH4]+ 408.18525 194.1
[M+K]+ 429.11459 189.1
[M+H-H2O]+ 373.14869 171.1
[M+HCOO]- 435.14963 194.4
[M+CH3COO]- 449.16528 195.2
[M+Na-2H]- 411.12610 186.8
[M]+ 390.15088 182.5
[M]- 390.15198 182.5
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.