CID 139594670

Dithianon roi 4a

Structural Information

Molecular Formula
C14H6N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)C=C(C2=O)S/C(=C(/C#N)\O)/C#N
InChI
InChI=1S/C14H6N2O3S/c15-6-11(18)13(7-16)20-12-5-10(17)8-3-1-2-4-9(8)14(12)19/h1-5,18H/b13-11-
InChIKey
DBPHOIPCSAUDJZ-QBFSEMIESA-N
Compound name
(Z)-2-(1,4-dioxonaphthalen-2-yl)sulfanyl-3-hydroxybut-2-enedinitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

282.00992 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.01720 182.0
[M+Na]+ 304.99914 192.8
[M-H]- 281.00264 185.8
[M+NH4]+ 300.04374 193.2
[M+K]+ 320.97308 186.8
[M+H-H2O]+ 265.00718 167.6
[M+HCOO]- 327.00812 188.0
[M+CH3COO]- 341.02377 223.6
[M+Na-2H]- 302.98459 180.2
[M]+ 282.00937 174.8
[M]- 282.01047 174.8
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.