CID 3075419

1-aminomethyl-3-(4-aminophenyl)adamantane dihydrochloride

Structural Information

Molecular Formula
C17H24N2
SMILES
C1C2CC3(CC1CC(C2)(C3)C4=CC=C(C=C4)N)CN
InChI
InChI=1S/C17H24N2/c18-11-16-6-12-5-13(7-16)9-17(8-12,10-16)14-1-3-15(19)4-2-14/h1-4,12-13H,5-11,18-19H2
InChIKey
ZWVBCHYHTFPNHV-UHFFFAOYSA-N
Compound name
4-[3-(aminomethyl)-1-adamantyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.19394 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.20122 159.9
[M+Na]+ 279.18316 162.5
[M-H]- 255.18666 157.5
[M+NH4]+ 274.22776 184.5
[M+K]+ 295.15710 157.1
[M+H-H2O]+ 239.19120 151.5
[M+HCOO]- 301.19214 167.9
[M+CH3COO]- 315.20779 167.7
[M+Na-2H]- 277.16861 170.2
[M]+ 256.19339 156.3
[M]- 256.19449 156.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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