CID 5388084

Nsc631608

Structural Information

Molecular Formula
C21H16N2O
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3/C(=C/C4=CC=CC=N4)/C2=O
InChI
InChI=1S/C21H16N2O/c24-21-19(14-17-10-6-7-13-22-17)18-11-4-5-12-20(18)23(21)15-16-8-2-1-3-9-16/h1-14H,15H2/b19-14-
InChIKey
JTIJCYLXTMNCNM-RGEXLXHISA-N
Compound name
(3Z)-1-benzyl-3-(pyridin-2-ylmethylidene)indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.12625 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.13353 175.2
[M+Na]+ 335.11547 183.7
[M-H]- 311.11897 183.1
[M+NH4]+ 330.16007 189.3
[M+K]+ 351.08941 176.0
[M+H-H2O]+ 295.12351 164.7
[M+HCOO]- 357.12445 195.4
[M+CH3COO]- 371.14010 186.0
[M+Na-2H]- 333.10092 178.5
[M]+ 312.12570 174.0
[M]- 312.12680 174.0
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

No patent data available for this compound.