CID 5274488

5-allyl-1-(4-nitrophenyl)-2-oxo-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile

Structural Information

Molecular Formula
C21H16N4O3
SMILES
C=CCN1C2C=C(C(=O)N(C2C3=CC=CC=C31)C4=CC=C(C=C4)[N+](=O)[O-])C#N
InChI
InChI=1S/C21H16N4O3/c1-2-11-23-18-6-4-3-5-17(18)20-19(23)12-14(13-22)21(26)24(20)15-7-9-16(10-8-15)25(27)28/h2-10,12,19-20H,1,11H2
InChIKey
QRKBUPUDCYGRSZ-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-2-oxo-5-prop-2-enyl-4a,9b-dihydropyrido[3,2-b]indole-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.12225 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12953 195.6
[M+Na]+ 395.11147 205.0
[M-H]- 371.11497 199.0
[M+NH4]+ 390.15607 205.8
[M+K]+ 411.08541 191.4
[M+H-H2O]+ 355.11951 183.2
[M+HCOO]- 417.12045 209.5
[M+CH3COO]- 431.13610 223.1
[M+Na-2H]- 393.09692 197.3
[M]+ 372.12170 188.4
[M]- 372.12280 188.4
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.