CID 5279653

Chembl187922

Structural Information

Molecular Formula
C19H14N2O5S
SMILES
CC(C(=O)NC1=CC=C(C=C1)[N+](=O)[O-])SC2=CC(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C19H14N2O5S/c1-11(19(24)20-12-6-8-13(9-7-12)21(25)26)27-17-10-16(22)14-4-2-3-5-15(14)18(17)23/h2-11H,1H3,(H,20,24)
InChIKey
LMUUGOLYTLYBRH-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(4-nitrophenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.06235 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.06963 184.0
[M+Na]+ 405.05157 188.4
[M-H]- 381.05507 190.9
[M+NH4]+ 400.09617 195.0
[M+K]+ 421.02551 179.9
[M+H-H2O]+ 365.05961 179.8
[M+HCOO]- 427.06055 200.5
[M+CH3COO]- 441.07620 214.2
[M+Na-2H]- 403.03702 187.2
[M]+ 382.06180 184.1
[M]- 382.06290 184.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.