CID 380434

Nsc665957

Structural Information

Molecular Formula
C17H18N4S2
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C5N4N=C(S5)C6=CC=CS6
InChI
InChI=1S/C17H18N4S2/c1-2-13(22-3-1)14-20-21-15(18-19-16(21)23-14)17-7-10-4-11(8-17)6-12(5-10)9-17/h1-3,10-12H,4-9H2
InChIKey
CQNMCASGAWPODH-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-6-thiophen-2-yl-[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

342.0973 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.10458 157.9
[M+Na]+ 365.08652 167.7
[M-H]- 341.09002 158.0
[M+NH4]+ 360.13112 181.1
[M+K]+ 381.06046 164.7
[M+H-H2O]+ 325.09456 153.5
[M+HCOO]- 387.09550 160.2
[M+CH3COO]- 401.11115 168.0
[M+Na-2H]- 363.07197 163.6
[M]+ 342.09675 167.9
[M]- 342.09785 167.9
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.