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]+ 360.13608 181.3
[M+Na]+ 382.11802 181.6
[M-H]- 358.12152 177.3
[M+NH4]+ 377.16262 200.1
[M+K]+ 398.09196 176.4
[M+H-H2O]+ 342.12606 175.2
[M+HCOO]- 404.12700 180.7
[M+CH3COO]- 418.14265 186.7
[M+Na-2H]- 380.10347 187.4
[M]+ 359.12825 181.5
[M]- 359.12935 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.