CID 1838043

133550-49-9

Structural Information

Molecular Formula
C18H14N2O3
SMILES
C1CN(C2=CC=CC=C21)C(=O)/C(=C/C3=CC(=C(C=C3)O)O)/C#N
InChI
InChI=1S/C18H14N2O3/c19-11-14(9-12-5-6-16(21)17(22)10-12)18(23)20-8-7-13-3-1-2-4-15(13)20/h1-6,9-10,21-22H,7-8H2/b14-9+
InChIKey
MYKCTDWWIWGLHW-NTEUORMPSA-N
Compound name
(E)-2-(2,3-dihydroindole-1-carbonyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

142
Patents

306.10043 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10771 177.8
[M+Na]+ 329.08965 187.1
[M-H]- 305.09315 180.0
[M+NH4]+ 324.13425 190.7
[M+K]+ 345.06359 179.0
[M+H-H2O]+ 289.09769 163.7
[M+HCOO]- 351.09863 191.2
[M+CH3COO]- 365.11428 209.7
[M+Na-2H]- 327.07510 177.1
[M]+ 306.09988 170.5
[M]- 306.10098 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe