CID 12950219

2-(6-hydroxyhexyl)-2,3-dihydro-1h-isoindole-1,3-dione

Structural Information

Molecular Formula
C14H17NO3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCCCO
InChI
InChI=1S/C14H17NO3/c16-10-6-2-1-5-9-15-13(17)11-7-3-4-8-12(11)14(15)18/h3-4,7-8,16H,1-2,5-6,9-10H2
InChIKey
RWPZKDNKHUEITE-UHFFFAOYSA-N
Compound name
2-(6-hydroxyhexyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

247.12085 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 156.1
[M+Na]+ 270.11007 164.4
[M-H]- 246.11357 157.8
[M+NH4]+ 265.15467 174.7
[M+K]+ 286.08401 160.2
[M+H-H2O]+ 230.11811 149.7
[M+HCOO]- 292.11905 176.4
[M+CH3COO]- 306.13470 192.1
[M+Na-2H]- 268.09552 158.9
[M]+ 247.12030 158.6
[M]- 247.12140 158.6
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