CID 2002454

Phenacyl 4-(4-methylanilino)-4-oxobutanoate

Structural Information

Molecular Formula
C19H19NO4
SMILES
CC1=CC=C(C=C1)NC(=O)CCC(=O)OCC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H19NO4/c1-14-7-9-16(10-8-14)20-18(22)11-12-19(23)24-13-17(21)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,20,22)
InChIKey
ONPJMXWRCJPHNH-UHFFFAOYSA-N
Compound name
phenacyl 4-(4-methylanilino)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1314 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.138676 177.0
[M+Na]+ 348.120618 181.1
[M-H]- 324.124124 182.9
[M+NH4]+ 343.165223 189.8
[M+K]+ 364.094558 178.3
[M+H-H2O]+ 308.128660 168.1
[M+HCOO]- 370.129601 199.1
[M+CH3COO]- 384.145251 210.2
[M+Na-2H]- 346.106066 178.4
[M]+ 325.13085142 179.0
[M]- 325.13194858 179.0
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.