CID 5279645

Chembl188703

Structural Information

Molecular Formula
C18H12N2O5S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)SCC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H12N2O5S/c21-15-9-16(18(23)14-4-2-1-3-13(14)15)26-10-17(22)19-11-5-7-12(8-6-11)20(24)25/h1-9H,10H2,(H,19,22)
InChIKey
RQLUVJBGFRVFRR-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanyl-N-(4-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0467 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.05398 180.0
[M+Na]+ 391.03592 185.3
[M-H]- 367.03942 187.1
[M+NH4]+ 386.08052 191.8
[M+K]+ 407.00986 176.3
[M+H-H2O]+ 351.04396 175.8
[M+HCOO]- 413.04490 197.9
[M+CH3COO]- 427.06055 210.5
[M+Na-2H]- 389.02137 184.7
[M]+ 368.04615 180.4
[M]- 368.04725 180.4
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.