CID 100410

1,3-butanedione, 1-(1-methyl-2-phenyl-1h-indol-3-yl)-

Structural Information

Molecular Formula
C19H17NO2
SMILES
CC(=O)CC(=O)C1=C(N(C2=CC=CC=C21)C)C3=CC=CC=C3
InChI
InChI=1S/C19H17NO2/c1-13(21)12-17(22)18-15-10-6-7-11-16(15)20(2)19(18)14-8-4-3-5-9-14/h3-11H,12H2,1-2H3
InChIKey
ZFXOHBAWEFYMBX-UHFFFAOYSA-N
Compound name
1-(1-methyl-2-phenylindol-3-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.12592 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.133196 168.1
[M+Na]+ 314.115138 177.4
[M-H]- 290.118644 175.2
[M+NH4]+ 309.159743 185.1
[M+K]+ 330.089078 172.4
[M+H-H2O]+ 274.123180 160.1
[M+HCOO]- 336.124121 190.2
[M+CH3COO]- 350.139771 204.5
[M+Na-2H]- 312.100586 170.3
[M]+ 291.12537142 171.7
[M]- 291.12646858 171.7
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

No patent data available for this compound.