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]+ 292.13320 168.1
[M+Na]+ 314.11514 177.4
[M-H]- 290.11864 175.2
[M+NH4]+ 309.15974 185.1
[M+K]+ 330.08908 172.4
[M+H-H2O]+ 274.12318 160.1
[M+HCOO]- 336.12412 190.2
[M+CH3COO]- 350.13977 204.5
[M+Na-2H]- 312.10059 170.3
[M]+ 291.12537 171.7
[M]- 291.12647 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.