CID 508424

Schembl6283021

Structural Information

Molecular Formula
C22H25NO2
SMILES
CCCCCCCCN1C2=C(C=CC=C2C(=O)C1=O)C3=CC=CC=C3
InChI
InChI=1S/C22H25NO2/c1-2-3-4-5-6-10-16-23-20-18(17-12-8-7-9-13-17)14-11-15-19(20)21(24)22(23)25/h7-9,11-15H,2-6,10,16H2,1H3
InChIKey
BQXOOXFULFBRMA-UHFFFAOYSA-N
Compound name
1-octyl-7-phenylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

335.18854 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 183.6
[M+Na]+ 358.17776 191.0
[M-H]- 334.18126 189.4
[M+NH4]+ 353.22236 199.0
[M+K]+ 374.15170 184.6
[M+H-H2O]+ 318.18580 174.8
[M+HCOO]- 380.18674 203.7
[M+CH3COO]- 394.20239 213.4
[M+Na-2H]- 356.16321 183.7
[M]+ 335.18799 186.9
[M]- 335.18909 186.9
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