CID 380435

Nsc665958

Structural Information

Molecular Formula
C23H30N4S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C5N4N=C(S5)C67CC8CC(C6)CC(C8)C7
InChI
InChI=1S/C23H30N4S/c1-13-2-15-3-14(1)8-22(7-13,9-15)19-24-25-21-27(19)26-20(28-21)23-10-16-4-17(11-23)6-18(5-16)12-23/h13-18H,1-12H2
InChIKey
HIRDTNLONDNKRZ-UHFFFAOYSA-N
Compound name
3,6-bis(1-adamantyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.21912 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.22640 148.9
[M+Na]+ 417.20834 145.2
[M-H]- 393.21184 138.5
[M+NH4]+ 412.25294 168.1
[M+K]+ 433.18228 140.4
[M+H-H2O]+ 377.21638 133.0
[M+HCOO]- 439.21732 135.5
[M+CH3COO]- 453.23297 150.4
[M+Na-2H]- 415.19379 154.6
[M]+ 394.21857 150.2
[M]- 394.21967 150.2
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.