CID 5289418

3-[(3-(2-carboxyethyl)-4-methylpyrrol-2-yl)methylene]-2-indolinone

Structural Information

Molecular Formula
C17H16N2O3
SMILES
CC1=CNC(=C1CCC(=O)O)/C=C\2/C3=CC=CC=C3NC2=O
InChI
InChI=1S/C17H16N2O3/c1-10-9-18-15(11(10)6-7-16(20)21)8-13-12-4-2-3-5-14(12)19-17(13)22/h2-5,8-9,18H,6-7H2,1H3,(H,19,22)(H,20,21)/b13-8-
InChIKey
JNDVEAXZWJIOKB-JYRVWZFOSA-N
Compound name
3-[4-methyl-2-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

206
References

351
Patents

296.1161 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12338 170.4
[M+Na]+ 319.10532 178.4
[M-H]- 295.10882 172.3
[M+NH4]+ 314.14992 185.7
[M+K]+ 335.07926 171.7
[M+H-H2O]+ 279.11336 163.7
[M+HCOO]- 341.11430 186.7
[M+CH3COO]- 355.12995 195.9
[M+Na-2H]- 317.09077 168.3
[M]+ 296.11555 168.2
[M]- 296.11665 168.2
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