CID 380432

Nsc665955

Structural Information

Molecular Formula
C19H19FN4S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C5N4N=C(S5)C6=CC=CC=C6F
InChI
InChI=1S/C19H19FN4S/c20-15-4-2-1-3-14(15)16-23-24-17(21-22-18(24)25-16)19-8-11-5-12(9-19)7-13(6-11)10-19/h1-4,11-13H,5-10H2
InChIKey
TXFVMSUBINNSBV-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-6-(2-fluorophenyl)-[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

354.13144 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.13872 166.6
[M+Na]+ 377.12066 173.9
[M-H]- 353.12416 164.3
[M+NH4]+ 372.16526 186.4
[M+K]+ 393.09460 168.3
[M+H-H2O]+ 337.12870 156.4
[M+HCOO]- 399.12964 168.1
[M+CH3COO]- 413.14529 174.5
[M+Na-2H]- 375.10611 172.0
[M]+ 354.13089 171.2
[M]- 354.13199 171.2
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.