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

7
Patents

279.12592 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.13320 165.0
[M+Na]+ 302.11514 174.3
[M-H]- 278.11864 171.7
[M+NH4]+ 297.15974 182.8
[M+K]+ 318.08908 168.9
[M+H-H2O]+ 262.12318 157.1
[M+HCOO]- 324.12412 186.6
[M+CH3COO]- 338.13977 201.5
[M+Na-2H]- 300.10059 167.4
[M]+ 279.12537 167.0
[M]- 279.12647 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