CID 2827422

Ethyl 4-(adamantane-1-carbonylamino)benzoate

Structural Information

Molecular Formula
C20H25NO3
SMILES
CCOC(=O)C1=CC=C(C=C1)NC(=O)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C20H25NO3/c1-2-24-18(22)16-3-5-17(6-4-16)21-19(23)20-10-13-7-14(11-20)9-15(8-13)12-20/h3-6,13-15H,2,7-12H2,1H3,(H,21,23)
InChIKey
LRMBFLGWKNJJBL-UHFFFAOYSA-N
Compound name
ethyl 4-(adamantane-1-carbonylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

327.18344 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 175.7
[M+Na]+ 350.17266 175.3
[M-H]- 326.17616 173.0
[M+NH4]+ 345.21726 195.5
[M+K]+ 366.14660 172.0
[M+H-H2O]+ 310.18070 167.3
[M+HCOO]- 372.18164 181.3
[M+CH3COO]- 386.19729 181.9
[M+Na-2H]- 348.15811 183.4
[M]+ 327.18289 176.2
[M]- 327.18399 176.2
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