CID 3004972

Nsc665951

Structural Information

Molecular Formula
C18H20ClN3S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NNC(=S)N4C5=CC=C(C=C5)Cl
InChI
InChI=1S/C18H20ClN3S/c19-14-1-3-15(4-2-14)22-16(20-21-17(22)23)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13H,5-10H2,(H,21,23)
InChIKey
IGAXOKSDONAODE-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.10666 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11394 172.5
[M+Na]+ 368.09588 178.7
[M-H]- 344.09938 169.3
[M+NH4]+ 363.14048 191.7
[M+K]+ 384.06982 171.8
[M+H-H2O]+ 328.10392 164.5
[M+HCOO]- 390.10486 168.5
[M+CH3COO]- 404.12051 179.5
[M+Na-2H]- 366.08133 178.3
[M]+ 345.10611 175.6
[M]- 345.10721 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.