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 166.8
[M+Na]+ 347.22399 163.8
[M-H]- 323.22749 158.7
[M+NH4]+ 342.26859 186.5
[M+K]+ 363.19793 160.5
[M+H-H2O]+ 307.23203 161.1
[M+HCOO]- 369.23297 169.9
[M+CH3COO]- 383.24862 171.5
[M+Na-2H]- 345.20944 176.6
[M]+ 324.23422 166.3
[M]- 324.23532 166.3
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.