CID 5274535

5-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(4-nitrophenyl)-4a,9b-dihydropyrido[3,2-b]indol-2-one

Structural Information

Molecular Formula
C21H17N5O4
SMILES
CC1=NC(=NO1)C2=CC3C(C4=CC=CC=C4N3C)N(C2=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C21H17N5O4/c1-12-22-20(23-30-12)16-11-18-19(15-5-3-4-6-17(15)24(18)2)25(21(16)27)13-7-9-14(10-8-13)26(28)29/h3-11,18-19H,1-2H3
InChIKey
JUWIJHSLWRYXBP-UHFFFAOYSA-N
Compound name
5-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(4-nitrophenyl)-4a,9b-dihydropyrido[3,2-b]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.12805 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.13533 195.9
[M+Na]+ 426.11727 204.1
[M-H]- 402.12077 204.5
[M+NH4]+ 421.16187 204.3
[M+K]+ 442.09121 195.2
[M+H-H2O]+ 386.12531 189.6
[M+HCOO]- 448.12625 211.9
[M+CH3COO]- 462.14190 219.6
[M+Na-2H]- 424.10272 198.2
[M]+ 403.12750 196.4
[M]- 403.12860 196.4
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.