CID 139595240

Dithianon roi 10

Structural Information

Molecular Formula
C14H12N2O4S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)SC(CC(=O)N)C(=O)N
InChI
InChI=1S/C14H12N2O4S/c15-12(18)6-11(14(16)20)21-10-5-9(17)7-3-1-2-4-8(7)13(10)19/h1-5,11H,6H2,(H2,15,18)(H2,16,20)
InChIKey
HIRUEGUONLQABQ-UHFFFAOYSA-N
Compound name
2-(1,4-dioxonaphthalen-2-yl)sulfanylbutanediamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

304.0518 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.05908 165.4
[M+Na]+ 327.04102 171.4
[M-H]- 303.04452 168.4
[M+NH4]+ 322.08562 180.2
[M+K]+ 343.01496 167.7
[M+H-H2O]+ 287.04906 158.6
[M+HCOO]- 349.05000 180.4
[M+CH3COO]- 363.06565 208.4
[M+Na-2H]- 325.02647 164.7
[M]+ 304.05125 165.5
[M]- 304.05235 165.5
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.