CID 64616

1-(5-bromonicotinoylamino)adamantane

Structural Information

Molecular Formula
C16H19BrN2O
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)C4=CC(=CN=C4)Br
InChI
InChI=1S/C16H19BrN2O/c17-14-4-13(8-18-9-14)15(20)19-16-5-10-1-11(6-16)3-12(2-10)7-16/h4,8-12H,1-3,5-7H2,(H,19,20)
InChIKey
ZZAVMUUVTVJDNX-UHFFFAOYSA-N
Compound name
N-(1-adamantyl)-5-bromopyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

334.06808 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07536 168.9
[M+Na]+ 357.05730 173.2
[M-H]- 333.06080 168.5
[M+NH4]+ 352.10190 190.8
[M+K]+ 373.03124 162.8
[M+H-H2O]+ 317.06534 166.6
[M+HCOO]- 379.06628 174.0
[M+CH3COO]- 393.08193 177.7
[M+Na-2H]- 355.04275 179.5
[M]+ 334.06753 185.2
[M]- 334.06863 185.2
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