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]+ 301.12953 177.4
[M+Na]+ 323.11147 184.4
[M-H]- 299.11497 175.5
[M+NH4]+ 318.15607 189.0
[M+K]+ 339.08541 178.8
[M+H-H2O]+ 283.11951 163.5
[M+HCOO]- 345.12045 191.8
[M+CH3COO]- 359.13610 211.5
[M+Na-2H]- 321.09692 176.7
[M]+ 300.12170 169.1
[M]- 300.12280 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.