CID 5274543

2h-pyrido[3,2-b]indol-2-one, 3-(4,5-dihydro-5-thioxo-1,2,4-oxadiazol-3-yl)-1,4a,5,9b-tetrahydro-5-methyl-1-(4-nitrophenyl)-

Structural Information

Molecular Formula
C20H15N5O4S
SMILES
CN1C2C=C(C(=O)N(C2C3=CC=CC=C31)C4=CC=C(C=C4)[N+](=O)[O-])C5=NC(=S)ON5
InChI
InChI=1S/C20H15N5O4S/c1-23-15-5-3-2-4-13(15)17-16(23)10-14(18-21-20(30)29-22-18)19(26)24(17)11-6-8-12(9-7-11)25(27)28/h2-10,16-17H,1H3,(H,21,22,30)
InChIKey
CRHNAXNETJKEMK-UHFFFAOYSA-N
Compound name
5-methyl-1-(4-nitrophenyl)-3-(5-sulfanylidene-2H-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

421.08447 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09175 197.0
[M+Na]+ 444.07369 206.1
[M-H]- 420.07719 204.7
[M+NH4]+ 439.11829 205.0
[M+K]+ 460.04763 195.8
[M+H-H2O]+ 404.08173 193.1
[M+HCOO]- 466.08267 208.0
[M+CH3COO]- 480.09832 217.1
[M+Na-2H]- 442.05914 198.1
[M]+ 421.08392 197.3
[M]- 421.08502 197.3
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.