CID 704888

26526-57-8

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	236.12160	147.4
[M+Na]+	258.10354	156.8
[M+NH4]+	253.14814	160.7
[M+K]+	274.07748	147.5
[M-H]-	234.10704	147.0
[M+Na-2H]-	256.08899	146.5
[M]+	235.11377	149.2
[M]-	235.11487	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe