CID 64547

S-(n-(n-(adamantyl-1-methyl)-2-aminoethyl)-3-aminopropyl)isothiouronium trihydrobromide

Structural Information

Molecular Formula
C17H32N4S
SMILES
C1C2CC3CC1CC(C2)(C3)CNCCNCCCSC(=N)N
InChI
InChI=1S/C17H32N4S/c18-16(19)22-5-1-2-20-3-4-21-12-17-9-13-6-14(10-17)8-15(7-13)11-17/h13-15,20-21H,1-12H2,(H3,18,19)
InChIKey
DDRLVQPLZGYANB-UHFFFAOYSA-N
Compound name
3-[2-(1-adamantylmethylamino)ethylamino]propyl carbamimidothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.23477 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.24205 169.1
[M+Na]+ 347.22399 172.0
[M+NH4]+ 342.26859 179.9
[M+K]+ 363.19793 161.4
[M-H]- 323.22749 167.9
[M+Na-2H]- 345.20944 165.5
[M]+ 324.23422 169.2
[M]- 324.23532 169.2
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.