CID 532255

N-(3-nitrophenyl)adamantane-1-carboxamide

Structural Information

Molecular Formula
C17H20N2O3
SMILES
C1C2CC3CC1CC(C2)(C3)C(=O)NC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C17H20N2O3/c20-16(18-14-2-1-3-15(7-14)19(21)22)17-8-11-4-12(9-17)6-13(5-11)10-17/h1-3,7,11-13H,4-6,8-10H2,(H,18,20)
InChIKey
TZDCWSSFXSVSEK-UHFFFAOYSA-N
Compound name
N-(3-nitrophenyl)adamantane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

14
Patents

300.1474 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.15468 159.6
[M+Na]+ 323.13662 158.7
[M-H]- 299.14012 157.2
[M+NH4]+ 318.18122 179.5
[M+K]+ 339.11056 151.9
[M+H-H2O]+ 283.14466 156.0
[M+HCOO]- 345.14560 167.9
[M+CH3COO]- 359.16125 207.1
[M+Na-2H]- 321.12207 171.7
[M]+ 300.14685 157.1
[M]- 300.14795 157.1
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