CID 5274542

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

Structural Information

Molecular Formula
C21H14F3N5O4
SMILES
CN1C2C=C(C(=O)N(C2C3=CC=CC=C31)C4=CC=C(C=C4)[N+](=O)[O-])C5=NOC(=N5)C(F)(F)F
InChI
InChI=1S/C21H14F3N5O4/c1-27-15-5-3-2-4-13(15)17-16(27)10-14(18-25-20(33-26-18)21(22,23)24)19(30)28(17)11-6-8-12(9-7-11)29(31)32/h2-10,16-17H,1H3
InChIKey
HMOYMJMETDFTBG-UHFFFAOYSA-N
Compound name
5-methyl-1-(4-nitrophenyl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-4a,9b-dihydropyrido[3,2-b]indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.0998 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.10708 204.4
[M+Na]+ 480.08902 213.1
[M-H]- 456.09252 209.4
[M+NH4]+ 475.13362 210.6
[M+K]+ 496.06296 203.4
[M+H-H2O]+ 440.09706 196.2
[M+HCOO]- 502.09800 215.7
[M+CH3COO]- 516.11365 227.0
[M+Na-2H]- 478.07447 206.8
[M]+ 457.09925 201.6
[M]- 457.10035 201.6
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.