CID 508428

Schembl6283990

Structural Information

Molecular Formula
C18H17NO2
SMILES
CCCCN1C2=C(C=CC=C2C(=O)C1=O)C3=CC=CC=C3
InChI
InChI=1S/C18H17NO2/c1-2-3-12-19-16-14(13-8-5-4-6-9-13)10-7-11-15(16)17(20)18(19)21/h4-11H,2-3,12H2,1H3
InChIKey
MLDLCKKTWKFMCA-UHFFFAOYSA-N
Compound name
1-butyl-7-phenylindole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

279.12592 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.133196 165.0
[M+Na]+ 302.115138 174.3
[M-H]- 278.118644 171.7
[M+NH4]+ 297.159743 182.8
[M+K]+ 318.089078 168.9
[M+H-H2O]+ 262.123180 157.1
[M+HCOO]- 324.124121 186.6
[M+CH3COO]- 338.139771 201.5
[M+Na-2H]- 300.100586 167.4
[M]+ 279.12537142 167.0
[M]- 279.12646858 167.0
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