CID 137346700

2140889-61-6

Structural Information

Molecular Formula
C21H21NO4
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)ON2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C21H21NO4/c1-13(2)12-15-8-10-16(11-9-15)14(3)21(25)26-22-19(23)17-6-4-5-7-18(17)20(22)24/h4-11,13-14H,12H2,1-3H3
InChIKey
BLTRYGIOMYBGNH-UHFFFAOYSA-N
Compound name
(1,3-dioxoisoindol-2-yl) 2-[4-(2-methylpropyl)phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

351.14706 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15434 183.2
[M+Na]+ 374.13628 190.1
[M-H]- 350.13978 189.6
[M+NH4]+ 369.18088 197.5
[M+K]+ 390.11022 186.5
[M+H-H2O]+ 334.14432 175.2
[M+HCOO]- 396.14526 201.3
[M+CH3COO]- 410.16091 215.9
[M+Na-2H]- 372.12173 180.9
[M]+ 351.14651 186.6
[M]- 351.14761 186.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe