CID 5748078

Brn 4203776

Structural Information

Molecular Formula
C20H22BrNO3
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=O)C(=O)/C=C(/C4=CC=C(C=C4)Br)\O
InChI
InChI=1S/C20H22BrNO3/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
MLDWKUUADCMYCW-IUXPMGMMSA-N
Compound name
(Z)-N-(1-adamantyl)-4-(4-bromophenyl)-4-hydroxy-2-oxobut-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0783 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.08558 188.0
[M+Na]+ 426.06752 189.5
[M-H]- 402.07102 186.4
[M+NH4]+ 421.11212 207.1
[M+K]+ 442.04146 178.9
[M+H-H2O]+ 386.07556 186.5
[M+HCOO]- 448.07650 189.7
[M+CH3COO]- 462.09215 194.4
[M+Na-2H]- 424.05297 194.4
[M]+ 403.07775 203.3
[M]- 403.07885 203.3
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.