CID 135570655

2-(2-cyano-3-amino-3-(beta,gamma-dihydroxypropylamino)prop-2-enylidene)indolin-3-one

Structural Information

Molecular Formula
C15H16N4O3
SMILES
C1=CC=C2C(=C1)C(=C(N2)/C=C(/C#N)\C(=NCC(CO)O)N)O
InChI
InChI=1S/C15H16N4O3/c16-6-9(15(17)18-7-10(21)8-20)5-13-14(22)11-3-1-2-4-12(11)19-13/h1-5,10,19-22H,7-8H2,(H2,17,18)/b9-5-
InChIKey
PHSPGARALYSMGS-UITAMQMPSA-N
Compound name
(Z)-2-cyano-N'-(2,3-dihydroxypropyl)-3-(3-hydroxy-1H-indol-2-yl)prop-2-enimidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.12225 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.129526 177.4
[M+Na]+ 323.111468 184.4
[M-H]- 299.114974 175.5
[M+NH4]+ 318.156073 189.0
[M+K]+ 339.085408 178.8
[M+H-H2O]+ 283.119510 163.5
[M+HCOO]- 345.120451 191.8
[M+CH3COO]- 359.136101 211.5
[M+Na-2H]- 321.096916 176.7
[M]+ 300.12170142 169.1
[M]- 300.12279858 169.1
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.