CID 64545

2-((tricyclo(3.3.1.1(sup 3,7))dec-1-ylacetyl)amino)ethyl carbamimidothioate hydrobromide

Structural Information

Molecular Formula
C15H25N3OS
SMILES
C1C2CC3CC1CC(C2)(C3)CC(=O)NCCSC(=N)N
InChI
InChI=1S/C15H25N3OS/c16-14(17)20-2-1-18-13(19)9-15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,1-9H2,(H3,16,17)(H,18,19)
InChIKey
PPHHHAFUPRZDAL-UHFFFAOYSA-N
Compound name
2-[[2-(1-adamantyl)acetyl]amino]ethyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.17184 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.17912 163.5
[M+Na]+ 318.16106 161.9
[M-H]- 294.16456 156.0
[M+NH4]+ 313.20566 184.6
[M+K]+ 334.13500 159.2
[M+H-H2O]+ 278.16910 158.5
[M+HCOO]- 340.17004 165.5
[M+CH3COO]- 354.18569 169.1
[M+Na-2H]- 316.14651 172.3
[M]+ 295.17129 163.0
[M]- 295.17239 163.0
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.