CID 3041673

3h-1,2,4-triazole-3-thione, 2,4-dihydro-4-cyclohexyl-5-((2-methyl-1h-indol-3-yl)methyl)-

Structural Information

Molecular Formula
C18H22N4S
SMILES
CC1=C(C2=CC=CC=C2N1)CC3=NNC(=S)N3C4CCCCC4
InChI
InChI=1S/C18H22N4S/c1-12-15(14-9-5-6-10-16(14)19-12)11-17-20-21-18(23)22(17)13-7-3-2-4-8-13/h5-6,9-10,13,19H,2-4,7-8,11H2,1H3,(H,21,23)
InChIKey
GXUOKIWEPJDZCH-UHFFFAOYSA-N
Compound name
4-cyclohexyl-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.15652 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.16380 176.2
[M+Na]+ 349.14574 189.6
[M+NH4]+ 344.19034 184.0
[M+K]+ 365.11968 183.4
[M-H]- 325.14924 179.9
[M+Na-2H]- 347.13119 182.2
[M]+ 326.15597 179.6
[M]- 326.15707 179.6
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.