CID 5748079

Brn 4203707

Structural Information

Molecular Formula
C20H22ClNO3
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)C(=O)/C=C(/C4=CC=C(C=C4)Cl)\O
InChI
InChI=1S/C20H22ClNO3/c21-16-3-1-15(2-4-16)17(23)8-18(24)19(25)22-20-9-12-5-13(10-20)7-14(6-12)11-20/h1-4,8,12-14,23H,5-7,9-11H2,(H,22,25)/b17-8-
InChIKey
IWOLPNZBBJAUCA-IUXPMGMMSA-N
Compound name
(Z)-N-(1-adamantyl)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.1288 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.136076 181.3
[M+Na]+ 382.118018 181.6
[M-H]- 358.121524 177.3
[M+NH4]+ 377.162623 200.1
[M+K]+ 398.091958 176.4
[M+H-H2O]+ 342.126060 175.2
[M+HCOO]- 404.127001 180.7
[M+CH3COO]- 418.142651 186.7
[M+Na-2H]- 380.103466 187.4
[M]+ 359.12825142 181.5
[M]- 359.12934858 181.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.