CID 380430

Nsc665953

Structural Information

Molecular Formula
C20H24FN3S
SMILES
CN1C(=NN=C1SCC2=CC=C(C=C2)F)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C20H24FN3S/c1-24-18(20-9-14-6-15(10-20)8-16(7-14)11-20)22-23-19(24)25-12-13-2-4-17(21)5-3-13/h2-5,14-16H,6-12H2,1H3
InChIKey
SOTOLHCANNLUAD-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.1675 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.17478 177.7
[M+Na]+ 380.15672 182.3
[M-H]- 356.16022 174.0
[M+NH4]+ 375.20132 196.0
[M+K]+ 396.13066 176.6
[M+H-H2O]+ 340.16476 167.1
[M+HCOO]- 402.16570 177.4
[M+CH3COO]- 416.18135 184.1
[M+Na-2H]- 378.14217 182.5
[M]+ 357.16695 180.5
[M]- 357.16805 180.5
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.