CID 704888

5-(adamantan-1-yl)-1,3,4-thiadiazol-2-amine

Structural Information

Molecular Formula
C12H17N3S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=NN=C(S4)N
InChI
InChI=1S/C12H17N3S/c13-11-15-14-10(16-11)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-9H,1-6H2,(H2,13,15)
InChIKey
FBIPRWDBYYCKHA-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

19
Patents

235.11432 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12160 145.5
[M+Na]+ 258.10354 150.0
[M-H]- 234.10704 141.2
[M+NH4]+ 253.14814 169.7
[M+K]+ 274.07748 146.7
[M+H-H2O]+ 218.11158 139.1
[M+HCOO]- 280.11252 149.1
[M+CH3COO]- 294.12817 154.5
[M+Na-2H]- 256.08899 154.5
[M]+ 235.11377 147.0
[M]- 235.11487 147.0
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

patents stripe