CID 5272869

3-methylbut-2-enyl 3-(1,3-dioxoisoindolin-2-yl)-3-phenyl-propanoate

Structural Information

Molecular Formula
C22H21NO4
SMILES
CC(=CCOC(=O)CC(C1=CC=CC=C1)N2C(=O)C3=CC=CC=C3C2=O)C
InChI
InChI=1S/C22H21NO4/c1-15(2)12-13-27-20(24)14-19(16-8-4-3-5-9-16)23-21(25)17-10-6-7-11-18(17)22(23)26/h3-12,19H,13-14H2,1-2H3
InChIKey
WTPVIRFADLAOCF-UHFFFAOYSA-N
Compound name
3-methylbut-2-enyl 3-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

363.14706 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.15434 187.5
[M+Na]+ 386.13628 193.4
[M-H]- 362.13978 193.4
[M+NH4]+ 381.18088 201.0
[M+K]+ 402.11022 188.9
[M+H-H2O]+ 346.14432 179.1
[M+HCOO]- 408.14526 205.4
[M+CH3COO]- 422.16091 216.2
[M+Na-2H]- 384.12173 185.3
[M]+ 363.14651 190.0
[M]- 363.14761 190.0
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.