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 177.0
[M+Na]+ 349.14574 186.8
[M-H]- 325.14924 180.9
[M+NH4]+ 344.19034 190.2
[M+K]+ 365.11968 178.3
[M+H-H2O]+ 309.15378 168.9
[M+HCOO]- 371.15472 187.6
[M+CH3COO]- 385.17037 186.5
[M+Na-2H]- 347.13119 173.7
[M]+ 326.15597 175.0
[M]- 326.15707 175.0
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.