CID 454647

Schembl8806490

Structural Information

Molecular Formula
C27H21N3O3
SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=C(C=C4)[N+](=O)[O-])CC5=CC=NC=C5
InChI
InChI=1S/C27H21N3O3/c31-26-27(19-21-14-16-28-17-15-21,18-20-10-12-23(13-11-20)30(32)33)24-8-4-5-9-25(24)29(26)22-6-2-1-3-7-22/h1-17H,18-19H2
InChIKey
JRXJVQJPMGSJHS-UHFFFAOYSA-N
Compound name
3-[(4-nitrophenyl)methyl]-1-phenyl-3-(pyridin-4-ylmethyl)indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

435.1583 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.16558 207.5
[M+Na]+ 458.14752 212.6
[M-H]- 434.15102 218.1
[M+NH4]+ 453.19212 216.3
[M+K]+ 474.12146 201.2
[M+H-H2O]+ 418.15556 198.4
[M+HCOO]- 480.15650 226.8
[M+CH3COO]- 494.17215 223.0
[M+Na-2H]- 456.13297 211.9
[M]+ 435.15775 205.1
[M]- 435.15885 205.1
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

patents stripe