CID 1677708

5-[2-(9h-carbazol-9-yl)ethyl]-4-cyclohexyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C22H24N4S
SMILES
C1CCC(CC1)N2C(=NNC2=S)CCN3C4=CC=CC=C4C5=CC=CC=C53
InChI
InChI=1S/C22H24N4S/c27-22-24-23-21(26(22)16-8-2-1-3-9-16)14-15-25-19-12-6-4-10-17(19)18-11-5-7-13-20(18)25/h4-7,10-13,16H,1-3,8-9,14-15H2,(H,24,27)
InChIKey
IJQULVXOXZHRAV-UHFFFAOYSA-N
Compound name
3-(2-carbazol-9-ylethyl)-4-cyclohexyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.17218 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.179456 189.1
[M+Na]+ 399.161398 199.8
[M-H]- 375.164904 195.2
[M+NH4]+ 394.206003 201.7
[M+K]+ 415.135338 190.6
[M+H-H2O]+ 359.169440 180.0
[M+HCOO]- 421.170381 201.0
[M+CH3COO]- 435.186031 198.5
[M+Na-2H]- 397.146846 187.7
[M]+ 376.17163142 190.2
[M]- 376.17272858 190.2
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.