CID 12582892

6-(1,3-dioxo-2,3-dihydro-1h-isoindol-2-yl)hexanal

Structural Information

Molecular Formula
C14H15NO3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCC=O
InChI
InChI=1S/C14H15NO3/c16-10-6-2-1-5-9-15-13(17)11-7-3-4-8-12(11)14(15)18/h3-4,7-8,10H,1-2,5-6,9H2
InChIKey
AGIYKNXRSZKPGG-UHFFFAOYSA-N
Compound name
6-(1,3-dioxoisoindol-2-yl)hexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

245.1052 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11248 154.2
[M+Na]+ 268.09442 163.3
[M-H]- 244.09792 157.4
[M+NH4]+ 263.13902 173.5
[M+K]+ 284.06836 159.4
[M+H-H2O]+ 228.10246 147.7
[M+HCOO]- 290.10340 176.2
[M+CH3COO]- 304.11905 193.8
[M+Na-2H]- 266.07987 157.5
[M]+ 245.10465 157.9
[M]- 245.10575 157.9
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

patents stripe