CID 380431

Nsc665954

Structural Information

Molecular Formula
C19H19ClN4S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C5N4N=C(S5)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C19H19ClN4S/c20-15-3-1-14(2-4-15)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
RKSVAMZXEHUASG-UHFFFAOYSA-N
Compound name
3-(1-adamantyl)-6-(4-chlorophenyl)-[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

370.1019 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.10918 171.2
[M+Na]+ 393.09112 179.1
[M-H]- 369.09462 169.9
[M+NH4]+ 388.13572 191.2
[M+K]+ 409.06506 173.3
[M+H-H2O]+ 353.09916 162.1
[M+HCOO]- 415.10010 169.3
[M+CH3COO]- 429.11575 179.1
[M+Na-2H]- 391.07657 176.5
[M]+ 370.10135 178.4
[M]- 370.10245 178.4
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.