CID 5388207

Nsc633488

Structural Information

Molecular Formula
C27H21N3O
SMILES
CC1=C(C2=CC=CC=C2N1)C3CC4=CC=CC=C4N3C(=O)/C(=C/C5=CC=CC=C5)/C#N
InChI
InChI=1S/C27H21N3O/c1-18-26(22-12-6-7-13-23(22)29-18)25-16-20-11-5-8-14-24(20)30(25)27(31)21(17-28)15-19-9-3-2-4-10-19/h2-15,25,29H,16H2,1H3/b21-15+
InChIKey
USKDGTBDCUJQIX-RCCKNPSSSA-N
Compound name
(E)-2-[2-(2-methyl-1H-indol-3-yl)-2,3-dihydroindole-1-carbonyl]-3-phenylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.16846 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17574 208.8
[M+Na]+ 426.15768 219.1
[M-H]- 402.16118 213.7
[M+NH4]+ 421.20228 219.3
[M+K]+ 442.13162 205.7
[M+H-H2O]+ 386.16572 192.2
[M+HCOO]- 448.16666 221.5
[M+CH3COO]- 462.18231 215.2
[M+Na-2H]- 424.14313 205.1
[M]+ 403.16791 202.3
[M]- 403.16901 202.3
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.