CID 6482100

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

Structural Information

Molecular Formula
C24H26N4S
SMILES
C1CCCN(CC1)CC#CCSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C24H26N4S/c1-2-10-18-27(17-9-1)19-11-12-20-29-24-26-25-23(21-13-5-3-6-14-21)28(24)22-15-7-4-8-16-22/h3-8,13-16H,1-2,9-10,17-20H2
InChIKey
JRSUOYRWCCTJTC-UHFFFAOYSA-N
Compound name
1-[4-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]but-2-ynyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1878 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19508 198.6
[M+Na]+ 425.17702 205.1
[M-H]- 401.18052 201.8
[M+NH4]+ 420.22162 203.6
[M+K]+ 441.15096 198.4
[M+H-H2O]+ 385.18506 179.8
[M+HCOO]- 447.18600 203.4
[M+CH3COO]- 461.20165 203.1
[M+Na-2H]- 423.16247 194.0
[M]+ 402.18725 188.3
[M]- 402.18835 188.3
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.