CID 598544

4-(adamantan-1-yl)aniline

Structural Information

Molecular Formula
C16H21N
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)N
InChI
InChI=1S/C16H21N/c17-15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10,17H2
InChIKey
JMBDVVUBXKXCIU-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

349
Patents

227.1674 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.17468 151.3
[M+Na]+ 250.15662 153.6
[M-H]- 226.16012 149.5
[M+NH4]+ 245.20122 175.6
[M+K]+ 266.13056 148.7
[M+H-H2O]+ 210.16466 143.4
[M+HCOO]- 272.16560 159.4
[M+CH3COO]- 286.18125 159.9
[M+Na-2H]- 248.14207 161.6
[M]+ 227.16685 148.3
[M]- 227.16795 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe