CID 43619

61356-12-5

Structural Information

Molecular Formula
C21H26N2O4
SMILES
CCN(CC)CCOC(=O)C1=CC(=CC=C1)N2C(=O)C3=C(C2=O)CCCC3
InChI
InChI=1S/C21H26N2O4/c1-3-22(4-2)12-13-27-21(26)15-8-7-9-16(14-15)23-19(24)17-10-5-6-11-18(17)20(23)25/h7-9,14H,3-6,10-13H2,1-2H3
InChIKey
FTNARSWCCVIAAL-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.18927 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.196546 189.1
[M+Na]+ 393.178488 193.6
[M-H]- 369.181994 195.7
[M+NH4]+ 388.223093 202.8
[M+K]+ 409.152428 190.7
[M+H-H2O]+ 353.186530 180.2
[M+HCOO]- 415.187471 207.7
[M+CH3COO]- 429.203121 223.3
[M+Na-2H]- 391.163936 187.0
[M]+ 370.18872142 191.2
[M]- 370.18981858 191.2
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.